ChemSpider 2D Image | MFCD00032145 | C20H34N2O

MFCD00032145

  • Molecular FormulaC20H34N2O
  • Average mass318.497 Da
  • Monoisotopic mass318.267120 Da
  • ChemSpider ID2742854

More details:

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

156499-16-0 [RN]
1-Dodecyl-3-(4-methylphenyl)harnstoff [German] [ACD/IUPAC Name]
1-Dodecyl-3-(4-methylphenyl)urea [ACD/IUPAC Name]
1-Dodécyl-3-(4-méthylphényl)urée [French] [ACD/IUPAC Name]
1-Dodecyl-3-(p-tolyl)urea
MFCD00032145
Urea, N-dodecyl-N'-(4-methylphenyl)- [ACD/Index Name]
3-dodecyl-1-(4-methylphenyl)urea

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

Density: 1.0±0.1 g/cm3
Boiling Point: 423.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 113.0±24.2 °C
Index of Refraction: 1.519
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 7.17
ACD/BCF (pH 5.5): 165600.22
ACD/KOC (pH 5.5): 189400.00
ACD/LogD (pH 7.4): 7.17
ACD/BCF (pH 7.4): 165599.48
ACD/KOC (pH 7.4): 189399.17
Polar Surface Area: 41 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 329.2±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) =  7.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-008  (Modified Grain method)
    Subcooled liquid VP: 6.47E-007 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):  0.007914
       log Kow used: 7.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038703 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 :   1.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.320E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.12  (KowWin est)
  Log Kaw used:  -6.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7590
   Biowin2 (Non-Linear Model)     :   0.7123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7188  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3829
   Biowin6 (MITI Non-Linear Model):   0.2428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0288
 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):  8.63E-005 Pa (6.47E-007 mm Hg)
  Log Koa (Koawin est  ): 13.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0348 
       Octanol/air (Koa) model:  7.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.557 
       Mackay model           :  0.736 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.1723 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.646 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.83E+004
      Log Koc:  4.766 

 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 = 3.143 (BCF = 1390)
       log Kow used: 7.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.499E+004  hours   (3958 days)
    Half-Life from Model Lake : 1.036E+006  hours   (4.318E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.0321          3.56         1000       
   Water     1.95            900          1000       
   Soil      33.6            1.8e+003     1000       
   Sediment  64.5            8.1e+003     0          
     Persistence Time: 3.36e+003 hr

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