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ChemSpider 2D Image | Urea | CH4N2O

Urea

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

More details:

Featured data source
The Merck Index Online

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]
635724 [Beilstein]
Carbamide [Wiki]
Carbonyl diamide
carbonyl diamine
carbonyldiamide
Harnstoff [German] [ACD/IUPAC Name]
MFCD00008022 [MDL number]
More...

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

8W8T17847W [DBID]
YR6250000 [DBID]
1728 [DBID]
299367_ALDRICH [DBID]
33247_RIEDEL [DBID]
51456_FLUKA [DBID]
51457_FLUKA [DBID]
51459_FLUKA [DBID]
51460_FLUKA [DBID]
51465_FLUKA [DBID]
More...

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

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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