ChemSpider 2D Image | Tetraethylurea | C9H20N2O

Tetraethylurea

  • Molecular FormulaC9H20N2O
  • Average mass172.268 Da
  • Monoisotopic mass172.157562 Da
  • ChemSpider ID13811

More details:






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

1,1,3,3-Tetraethylharnstoff [German] [ACD/IUPAC Name]
1,1,3,3-Tetraethylurea [ACD/IUPAC Name]
1,1,3,3-Tétraéthylurée [French] [ACD/IUPAC Name]
1187-03-7 [RN]
214-696-0 [EINECS]
Tetraethylurea
Urea, N,N,N',N'-tetraethyl- [ACD/Index Name]
[1187-03-7] [RN]
1,1,3,3-Tetraethyl urea
MFCD00042881 [MDL number]
More...

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

W511X6RP5R [DBID]
86705_FLUKA [DBID]
AI3-26952 [DBID]
BRN 1763126 [DBID]
UNII:W511X6RP5R [DBID]
ZINC00391937 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 209.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 87.0±11.1 °C
Index of Refraction: 1.455
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.61
ACD/KOC (pH 5.5): 334.58
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.61
ACD/KOC (pH 7.4): 334.58
Polar Surface Area: 24 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 188.7±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.23  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  209 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1872
       log Kow used: 1.76 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4e+004 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2392.5 mg/L
    Wat Sol (Exper. database match) =  40000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.785E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -5.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6655
   Biowin2 (Non-Linear Model)     :   0.6370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8185  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3989
   Biowin6 (MITI Non-Linear Model):   0.3425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6218
 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):  28.1 Pa (0.211 mm Hg)
  Log Koa (Koawin est  ): 7.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-007 
       Octanol/air (Koa) model:  1.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-006 
       Mackay model           :  8.53E-006 
       Octanol/air (Koa) model:  0.00105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9867 E-12 cm3/molecule-sec
      Half-Life =     0.595 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.19E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.1
      Log Koc:  2.238 

 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 = 0.658 (BCF = 4.547)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.922E+004  hours   (1218 days)
    Half-Life from Model Lake : 3.189E+005  hours   (1.329E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.382           14.3         1000       
   Water     28.1            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.0791          3.24e+003    0          
     Persistence Time: 577 hr




                    

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