ChemSpider 2D Image | Urea | CH4N2O

Urea

  • Molecular FormulaCH4N2O
  • Average mass60.055 Da
  • Monoisotopic mass60.032364 Da
  • ChemSpider ID1143

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Urea [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
215-857-8 [EINECS]
57-13-6 [RN]
Carbamide [Wiki]
Carbonyl diamide
carbonyl diamine
carbonyldiamide
Harnstoff [German] [ACD/IUPAC Name]
MFCD00008022 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8W8T17847W [DBID]
YR6250000 [DBID]
299367_ALDRICH [DBID]
33247_RIEDEL [DBID]
51456_FLUKA [DBID]
51457_FLUKA [DBID]
51459_FLUKA [DBID]
51460_FLUKA [DBID]
51465_FLUKA [DBID]
773698 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Substances to be avoided include strong oxidizing agents.Protect from moisture. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 8471 mg kg-1, IPR-RAT LD50 > 5000 mg kg-1, IVN-RAT LD50 5300 mg kg-1, IVN-MUS LD50 4600 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar 36429
      Irritant SynQuest 4153-1-01, 57381
      Minimize exposure. OU Chemical Safety Data (No longer updated) More details
      WARNING: Irritates skin and eyes Alfa Aesar 36428, 36429, A12360
    • Target Organs:

      Carbonic anhydrase, beta Catenin TargetMol T0738
    • Chemical Class:

      A carbonyl group with two C-bound amine groups. ChEBI CHEBI:16199, CHEBI:48376, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16199
    • Compound Source:

      Aegilops tauschii PlantCyc UREA
      allantoin degradation to glyoxylate I PlantCyc UREA
      allantoin degradation to glyoxylate III PlantCyc UREA
      allantoin degradation to ureidoglycolate I (urea producing) PlantCyc UREA
      Amaranthus hypochondriacus PlantCyc UREA
      Amborella trichopoda PlantCyc UREA
      Anacardium occidentale PlantCyc UREA
      Ananas comosus PlantCyc UREA
      Aquilegia coerulea PlantCyc UREA
      Arabidopsis halleri PlantCyc UREA
      Arabidopsis lyrata PlantCyc UREA
      Arabidopsis thaliana col PlantCyc UREA
      Asparagus officinalis PlantCyc UREA
      Beta vulgaris subsp. vulgaris PlantCyc UREA
      Boechera stricta PlantCyc UREA
      Brachypodium distachyon PlantCyc UREA
      Brassica napus PlantCyc UREA
      Brassica oleracea var. capitata PlantCyc UREA
      Brassica oleracea var. oleracea PlantCyc UREA
      Brassica rapa FPsc PlantCyc UREA
      Brassica rapa subsp. pekinensis PlantCyc UREA
      Calotropis gigantea PlantCyc UREA
      Camptotheca acuminata PlantCyc UREA
      canavanine degradation PlantCyc UREA
      Cannabis sativa PlantCyc UREA
      Capsella grandiflora PlantCyc UREA
      Capsella rubella PlantCyc UREA
      Capsicum annuum PlantCyc UREA
      Carica papaya PlantCyc UREA
      Catharanthus roseus PlantCyc UREA
      Chenopodium quinoa PlantCyc UREA
      Chlamydomonas reinhardtii PlantCyc UREA
      Chromochloris zofingiensis PlantCyc UREA
      Cicer arietinum PlantCyc UREA
      Citrus clementina PlantCyc UREA
      Citrus sinensis PlantCyc UREA
      Coccomyxa subellipsoidea C-169 PlantCyc UREA
      Corchorus capsularis PlantCyc UREA
      Cucumis sativus PlantCyc UREA
      Daucus carota subsp. sativus PlantCyc UREA
      Dianthus caryophyllus PlantCyc UREA
      Dioscorea rotundata PlantCyc UREA
      Eucalyptus grandis PlantCyc UREA
      Eutrema salsugineum PlantCyc UREA
      Fragaria vesca subsp. vesca PlantCyc UREA
      Glycine max PlantCyc UREA
      Gossypium raimondii PlantCyc UREA
      Helianthus annuus PlantCyc UREA
      Hordeum vulgare subsp. vulgare PlantCyc UREA
      Humulus lupulus var. lupulus PlantCyc UREA
      Kalanchoe fedtschenkoi PlantCyc UREA
      Kalanchoe laxiflora PlantCyc UREA
      L-arginine degradation I (arginase pathway) PlantCyc UREA
      L-arginine degradation VI (arginase 2 pathway) PlantCyc UREA
      L-arginine degradation X (arginine monooxygenase pathway) PlantCyc UREA
      L-citrulline biosynthesis PlantCyc UREA
      Leersia perrieri PlantCyc UREA
      Linum usitatissimum PlantCyc UREA
      L-Ndelta-acetylornithine biosynthesis PlantCyc UREA
      Lotus japonicus PlantCyc UREA
      Malus domestica PlantCyc UREA
      Manihot esculenta PlantCyc UREA
      Marchantia polymorpha PlantCyc UREA
      Medicago truncatula PlantCyc UREA
      Micromonas commoda RCC299 PlantCyc UREA
      Micromonas pusilla CCMP1545 PlantCyc UREA
      Mimulus guttatus PlantCyc UREA
      Miscanthus sinensis PlantCyc UREA
      Musa acuminata PlantCyc UREA
      Nicotiana tabacum PlantCyc UREA
      Olea europaea var. sylvestris PlantCyc UREA
      Organic Nitrogen Assimilation PlantCyc UREA
      Oropetium thomaeum PlantCyc UREA
      Oryza brachyantha PlantCyc UREA
      Oryza glaberrima PlantCyc UREA
      Oryza punctata PlantCyc UREA
      Oryza rufipogon PlantCyc UREA
      Oryza sativa Japonica Group PlantCyc UREA
      Ostreococcus lucimarinus PlantCyc UREA
      Panicum hallii PlantCyc UREA
      Panicum virgatum PlantCyc UREA
      Petunia axillaris PlantCyc UREA
      Phaseolus vulgaris PlantCyc UREA
      Physcomitrella patens PlantCyc UREA
      Populus trichocarpa PlantCyc UREA
      Prunus persica PlantCyc UREA
      putrescine biosynthesis I PlantCyc UREA
      putrescine biosynthesis IV PlantCyc UREA
      Ricinus communis PlantCyc UREA
      Rosa chinensis PlantCyc UREA
      Rosa multiflora PlantCyc UREA
      Salvia miltiorrhiza PlantCyc UREA
      Selaginella moellendorffii PlantCyc UREA
      Setaria italica PlantCyc UREA
      Setaria viridis PlantCyc UREA
      Solanum lycopersicum PlantCyc UREA
      Solanum melongena PlantCyc UREA
      Solanum pennellii PlantCyc UREA
      Solanum tuberosum PlantCyc UREA
      Sorghum bicolor PlantCyc UREA
      Sphagnum fallax PlantCyc UREA
      Spinacia oleracea PlantCyc UREA
      Spirodela polyrhiza PlantCyc UREA
      synthetic Microsource [01500604]
      Thellungiella parvula PlantCyc UREA
      Theobroma cacao PlantCyc UREA
      Trifolium pratense PlantCyc UREA
      Triticum aestivum PlantCyc UREA
      Triticum urartu PlantCyc UREA
      urea cycle PlantCyc UREA
      urea degradation I PlantCyc UREA
      urea degradation II PlantCyc UREA
      Vitis vinifera PlantCyc UREA
      Volvox carteri PlantCyc UREA
      Zea mays subsp. mays PlantCyc UREA
      Zostera marina PlantCyc UREA
    • Bio Activity:

      (S)-ureidoglycolate -> urea + glyoxylate PlantCyc UREA
      4-guanidinobutanoate + H2O -> urea + 4-aminobutanoate PlantCyc UREA
      agmatine + agmatine + H2O + H2O -> putrescine + urea + urea + putrescine PlantCyc UREA
      agmatine + H2O -> urea + putrescine PlantCyc UREA
      allantoate + H2O -> (S)-ureidoglycolate + urea PlantCyc UREA
      Arginase-1, CA 2, Catenin beta-1, Sulfoxide reductase catalytic subunit YedY, DHFR TargetMol T0738
      ATP + urea + CO2 + H2O -> ADP + urea-1-carboxylate + phosphate + 2 H+ PlantCyc UREA
      Biochemicals and Molecular Biology Tocris Bioscience 5228
      Enzyme TargetMol T0738
      L-arginine + H2O -> urea + L-ornithine PlantCyc UREA
      L-canavanine + H2O -> L-canaline + urea + H+ PlantCyc UREA
      Reagents Tocris Bioscience 5228
      urea + 2 H+ + H2O -> 2 ammonium + CO2 PlantCyc UREA
      urea[extracellular space] + urea[extracellular space] -> urea[cytosol] + urea[cytosol] PlantCyc UREA
      Used to solubilize and denature proteins Tocris Bioscience 5228
      Used to solubilize and denature proteins. Tocris Bioscience 5228

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 165.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.8±6.0 kJ/mol
Flash Point: 53.7±22.6 °C
Index of Refraction: 1.528
Molar Refractivity: 11.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.43
ACD/LogD (pH 5.5): -3.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 4.7±0.5 10-24cm3
Surface Tension: 74.6±7.0 dyne/cm
Molar Volume: 38.4±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.56
    Log Kow (Exper. database match) =  -2.11
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.208  (Modified Grain method)
    MP  (exp database):  132.7 deg C
    VP  (exp database):  1.20E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000139 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.259e+005
       log Kow used: -2.11 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.45e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  545000.00
       Exper. Ref:  YALKOWSKY,SH (1989)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.74E-12  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.859E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.11  (exp database)
  Log Kaw used:  -10.148  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7190
   Biowin2 (Non-Linear Model)     :   0.8962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0665  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7611  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5335
   Biowin6 (MITI Non-Linear Model):   0.6882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0185 Pa (0.000139 mm Hg)
  Log Koa (Koawin est  ): 8.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  2.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00581 
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.00214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0000 E-12 cm3/molecule-sec
      Half-Life =     5.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.191
      Log Koc:  0.622 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.11 (expkow database)

 Volatilization from Water:
    Henry LC:  1.74E-012 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.608E+008  hours   (1.087E+007 days)
    Half-Life from Model Lake : 2.845E+009  hours   (1.185E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.1e-005        128          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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