ChemSpider 2D Image | MFCD00028638 | C17H19ClN2O

MFCD00028638

  • Molecular FormulaC17H19ClN2O
  • Average mass302.799 Da
  • Monoisotopic mass302.118591 Da
  • ChemSpider ID639055

More details:

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

1-(3-Chlorophenyl)-3-(2,6-diethylphenyl)urea [ACD/IUPAC Name]
1-(3-Chlorophényl)-3-(2,6-diéthylphényl)urée [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-3-(2,6-diethylphenyl)harnstoff [German] [ACD/IUPAC Name]
MFCD00028638
N-(3-chlorophenyl)-N'-(2,6-diethylphenyl)urea
Urea, N-(3-chlorophenyl)-N'-(2,6-diethylphenyl)- [ACD/Index Name]
197171-41-8 [RN]
N-(2,6-diethylphenyl)[(3-chlorophenyl)amino]carboxamide

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

ZINC00145175 [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: 349.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 164.9±27.9 °C
Index of Refraction: 1.639
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5013.58
ACD/KOC (pH 5.5): 15493.82
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5013.44
ACD/KOC (pH 7.4): 15493.39
Polar Surface Area: 41 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 247.4±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-008  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  0.1636
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042366 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 :   1.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.702E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -8.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5303
   Biowin2 (Non-Linear Model)     :   0.1041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1737  (months      )
   Biowin4 (Primary Survey Model) :   3.1085  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2356
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6369
 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):  9.45E-005 Pa (7.09E-007 mm Hg)
  Log Koa (Koawin est  ): 13.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0317 
       Octanol/air (Koa) model:  16.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.534 
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5277 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.056E+004
      Log Koc:  4.313 

 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 = 3.681 (BCF = 4797)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.756E+006  hours   (2.398E+005 days)
    Half-Life from Model Lake : 6.279E+007  hours   (2.616E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.00128         2.69         1000       
   Water     3.35            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  40.7            1.3e+004     0          
     Persistence Time: 4.59e+003 hr

Click to predict properties on the Chemicalize site


Advertisement