ChemSpider 2D Image | MFCD01325277 | C20H32N2O

MFCD01325277

  • Molecular FormulaC20H32N2O
  • Average mass316.481 Da
  • Monoisotopic mass316.251465 Da
  • ChemSpider ID1305638

More details:

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

1-Cyclododecyl-3-(4-methylphenyl)harnstoff [German] [ACD/IUPAC Name]
1-Cyclododecyl-3-(4-methylphenyl)urea [ACD/IUPAC Name]
1-Cyclododécyl-3-(4-méthylphényl)urée [French] [ACD/IUPAC Name]
MFCD01325277
N-CYCLODODECYL-N'-(4-METHYLPHENYL)UREA
Urea, N-cyclododecyl-N'-(4-methylphenyl)- [ACD/Index Name]
(cyclododecylamino)-N-(4-methylphenyl)carboxamide
1-cyclododecyl-3-(p-tolyl)urea

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

ZINC01891477 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 442.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 129.1±24.2 °C
Index of Refraction: 1.532
Molar Refractivity: 96.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16633.75
ACD/KOC (pH 5.5): 36557.09
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16633.66
ACD/KOC (pH 7.4): 36556.89
Polar Surface Area: 41 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 41.3±5.0 dyne/cm
Molar Volume: 312.9±5.0 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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-009  (Modified Grain method)
    Subcooled liquid VP: 3.34E-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):  0.01172
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44234 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 :   4.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.006E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -6.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6515
   Biowin2 (Non-Linear Model)     :   0.2873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0744
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1981
 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):  4.45E-005 Pa (3.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  10.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.709 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.0057 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.195E+004
      Log Koc:  4.077 

 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 = 4.641 (BCF = 4.372e+004)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.148E+005  hours   (8948 days)
    Half-Life from Model Lake : 2.343E+006  hours   (9.762E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.0266          3.17         1000       
   Water     2.02            900          1000       
   Soil      34.6            1.8e+003     1000       
   Sediment  63.4            8.1e+003     0          
     Persistence Time: 3.37e+003 hr

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