ChemSpider 2D Image | MFCD00088875 | C15H16N2O

MFCD00088875

  • Molecular FormulaC15H16N2O
  • Average mass240.300 Da
  • Monoisotopic mass240.126266 Da
  • ChemSpider ID89126

More details:

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

1-Ethyl-1,3-diphenylharnstoff [German] [ACD/IUPAC Name]
1-Ethyl-1,3-diphenylurea [ACD/IUPAC Name]
1-Éthyl-1,3-diphénylurée [French] [ACD/IUPAC Name]
264-940-5 [EINECS]
64544-71-4 [RN]
MFCD00088875
Urea, N-ethyl-N,N'-diphenyl- [ACD/Index Name]
1-ethyl-1,3-diphenyl-urea
3-ethyl-1,3-diphenylurea
AC1L40CJ
More...

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

AN-329/41583459 [DBID]
MLS000704252 [DBID]
NSC158960 [DBID]
SMR000228796 [DBID]
TimTec1_005031 [DBID]
ZINC00041952 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 423.3±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 209.8±21.2 °C
    Index of Refraction: 1.646
    Molar Refractivity: 74.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 83.70
    ACD/KOC (pH 5.5): 827.77
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 83.70
    ACD/KOC (pH 7.4): 827.76
    Polar Surface Area: 32 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 204.9±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-007  (Modified Grain method)
    Subcooled liquid VP: 8.03E-006 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):  41.76
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4874 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 :   3.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.324E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -6.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8893
   Biowin2 (Non-Linear Model)     :   0.9606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1292
   Biowin6 (MITI Non-Linear Model):   0.0594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2646
 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):  0.00107 Pa (8.03E-006 mm Hg)
  Log Koa (Koawin est  ): 10.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0028 
       Octanol/air (Koa) model:  0.00387 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0919 
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.237 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0712 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3047
      Log Koc:  3.484 

 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 = 1.831 (BCF = 67.69)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.005E+005  hours   (1.252E+004 days)
    Half-Life from Model Lake : 3.279E+006  hours   (1.366E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.0222          4.35         1000       
   Water     12.8            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.565           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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