ChemSpider 2D Image | (1,1-DIMETHYLPROPYL)UREA | C6H14N2O

(1,1-DIMETHYLPROPYL)UREA

  • Molecular FormulaC6H14N2O
  • Average mass130.188 Da
  • Monoisotopic mass130.110611 Da
  • ChemSpider ID62572

More details:

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

(1,1-DIMETHYLPROPYL)UREA
1-(2-Methyl-2-butanyl)harnstoff [German] [ACD/IUPAC Name]
1-(2-Methyl-2-butanyl)urea [ACD/IUPAC Name]
1-(2-Méthyl-2-butanyl)urée [French] [ACD/IUPAC Name]
1-(2-Methylbutan-2-yl)urea
625-15-0 [RN]
N-(1,1-dimethylpropyl)urea
Urea, N-(1,1-dimethylpropyl)- [ACD/Index Name]
"UREA, (1,1-DIMETHYLPROPYL)-"
(2-methylbutan-2-yl)urea
More...

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

AI3-01562 [DBID]
NSC 4668 [DBID]
NSC4668 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 185.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 66.1±19.8 °C
Index of Refraction: 1.451
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.25
ACD/KOC (pH 5.5): 62.19
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.25
ACD/KOC (pH 7.4): 62.19
Polar Surface Area: 55 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 137.2±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0329  (Modified Grain method)
    Subcooled liquid VP: 0.0541 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):  2.044e+004
       log Kow used: 0.76 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.26e+004 mg/L (27 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60934 mg/L
    Wat Sol (Exper. database match) =  12600.00
       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 :   2.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.757E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -6.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5016
   Biowin2 (Non-Linear Model)     :   0.3628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4431
   Biowin6 (MITI Non-Linear Model):   0.4143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2891
 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):  7.21 Pa (0.0541 mm Hg)
  Log Koa (Koawin est  ): 7.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E-007 
       Octanol/air (Koa) model:  1.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-005 
       Mackay model           :  3.33E-005 
       Octanol/air (Koa) model:  0.00111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6507 E-12 cm3/molecule-sec
      Half-Life =     2.930 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.19
      Log Koc:  1.692 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.683E+005  hours   (1.118E+004 days)
    Half-Life from Model Lake : 2.927E+006  hours   (1.22E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0331          70.3         1000       
   Water     43              900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement