ChemSpider 2D Image | TRIMETHYLUREA | C4H10N2O

TRIMETHYLUREA

  • Molecular FormulaC4H10N2O
  • Average mass102.135 Da
  • Monoisotopic mass102.079315 Da
  • ChemSpider ID11928

More details:

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

1,1,3-Trimethylharnstoff [German] [ACD/IUPAC Name]
1,1,3-Trimethylurea [ACD/IUPAC Name]
1,1,3-Triméthylurée [French] [ACD/IUPAC Name]
211-169-7 [EINECS]
632-14-4 [RN]
N,N',N'-trimethylurea
TRIMETHYLUREA
Trimethylurea, Pract.
Urea, N,N,N'-trimethyl- [ACD/Index Name]
(CH3)2NCONHCH3
More...

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

RMK4WZ573B [DBID]
BRN 1743341 [DBID]
NSC 409292 [DBID]
NSC409292 [DBID]
UNII:RMK4WZ573B [DBID]
ZINC01601277 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      37-45 Alfa Aesar 16475
      DANGER: Possible reproductive hazard, teratogen, irritant Alfa Aesar 16475
  • Gas Chromatography

    • Retention Index (Kovats):

      868 (estimated with error: 83) NIST Spectra mainlib_1223

    • Retention Index (Normal Alkane):

      976 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 632144; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 232.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 94.4±18.7 °C
Index of Refraction: 1.432
Molar Refractivity: 27.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.20
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.64
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.64
Polar Surface Area: 32 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 107.8±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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0216  (Modified Grain method)
    MP  (exp database):  75.5 deg C
    BP  (exp database):  232.5 deg C
    Subcooled liquid VP: 0.065 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):  1.27e+004
       log Kow used: -0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2022e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.286E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -6.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6989
   Biowin2 (Non-Linear Model)     :   0.8261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9735  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4095
   Biowin6 (MITI Non-Linear Model):   0.4098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.67 Pa (0.065 mm Hg)
  Log Koa (Koawin est  ): 6.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-007 
       Octanol/air (Koa) model:  6.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-005 
       Mackay model           :  2.77E-005 
       Octanol/air (Koa) model:  4.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6728 E-12 cm3/molecule-sec
      Half-Life =     2.912 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.47
      Log Koc:  1.020 

 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: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.533E+005  hours   (6387 days)
    Half-Life from Model Lake : 1.672E+006  hours   (6.968E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0895          69.9         1000       
   Water     38.9            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 574 hr

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