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

215-857-8 [EINECS]
57-13-6 [RN]
Carbamide [Wiki]
Carbonyl diamide
carbonyl diamine
Harnstoff [German] [ACD/IUPAC Name]
mocznik [Polish]
Urea [ACD/IUPAC Name] [Wiki]
Urea (8CI,9CI)
Urée [French] [ACD/IUPAC Name]
More...

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

299367_ALDRICH [DBID]
33247_RIEDEL [DBID]
51456_FLUKA [DBID]
51457_FLUKA [DBID]
51459_FLUKA [DBID]
51460_FLUKA [DBID]
51465_FLUKA [DBID]
AI3-01202 [DBID]
AIDS003652 [DBID]
AIDS-003652 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details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

      Substances to be avoided include strong oxidizing agents.Protect from moisture. Oxford University Chemical Safety Data (No longer updated) More details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 5000 mg kg-1, IVN-RAT LD50 5300 mg kg-1, IVN-MUS LD50 4600 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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. Oxford University Chemical Safety Data (No longer updated) More details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
    • Compound Source:

      synthetic Microsource [01500604]
    • Bio Activity:

      Arginase-1, CA 2, Catenin beta-1, Sulfoxide reductase catalytic subunit YedY, DHFR TargetMol T0738
      Biochemicals and Molecular Biology Tocris Bioscience 5228
      Enzyme TargetMol T0738
      Reagents Tocris Bioscience 5228
      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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