ChemSpider 2D Image | MB7660000 | C3H6N2O3

MB7660000

  • Molecular FormulaC3H6N2O3
  • Average mass118.091 Da
  • Monoisotopic mass118.037842 Da
  • ChemSpider ID9626

More details:

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

(Carboxymethyl)urea
2-(carbamoylamino)acetic acid
207-328-5 [EINECS]
462-60-2 [RN]
Glycine, N-(aminocarbonyl)- [ACD/Index Name]
Hydantoic Acid
MB7660000
N-Carbamoylglycin [German] [ACD/IUPAC Name]
N-Carbamoylglycine [ACD/IUPAC Name]
N-Carbamoylglycine [French] [ACD/IUPAC Name]
More...

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

MFCD00047876 [DBID]
Q4F314U63K [DBID]
BRN 1812022 [DBID]
CB 1636 [DBID]
CCRIS 6533 [DBID]
H16809_ALDRICH [DBID]
NSC 49417 [DBID]
NSC49417 [DBID]
UNII:Q4F314U63K [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 326.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.6±6.0 kJ/mol
Flash Point: 151.5±25.7 °C
Index of Refraction: 1.511
Molar Refractivity: 24.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.59
ACD/LogD (pH 5.5): -3.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 82.3±3.0 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) =  -1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000247  (Modified Grain method)
    Subcooled liquid VP: 0.00165 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.084e+004
       log Kow used: -1.42 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.1e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  31000.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid
       Ureas(substituted)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.748E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.42  (KowWin est)
  Log Kaw used:  -11.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7640
   Biowin2 (Non-Linear Model)     :   0.8781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3028  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0629  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5914
   Biowin6 (MITI Non-Linear Model):   0.6639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0488
 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):  0.22 Pa (0.00165 mm Hg)
  Log Koa (Koawin est  ): 9.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  0.00192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000492 
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3920 E-12 cm3/molecule-sec
      Half-Life =     1.984 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.347E+009  hours   (2.228E+008 days)
    Half-Life from Model Lake : 5.833E+010  hours   (2.43E+009 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       4.2e-006        47.6         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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