ChemSpider 2D Image | MFCD00028636 | C15H15ClN2O

MFCD00028636

  • Molecular FormulaC15H15ClN2O
  • Average mass274.745 Da
  • Monoisotopic mass274.087280 Da
  • ChemSpider ID260341

More details:

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

1-(3-Chlorophenyl)-3-(2,6-dimethylphenyl)urea [ACD/IUPAC Name]
1-(3-Chlorophényl)-3-(2,6-diméthylphényl)urée [French] [ACD/IUPAC Name]
1-(3-CHLOROPHENYL)-3-(2,6-XYLYL)UREA
1-(3-Chlorphenyl)-3-(2,6-dimethylphenyl)harnstoff [German] [ACD/IUPAC Name]
78971-65-0 [RN]
MFCD00028636
N-(3-chlorophenyl)-N'-(2,6-dimethylphenyl)urea
Urea, N-(3-chlorophenyl)-N'-(2,6-dimethylphenyl)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464626/
N-(2,6-dimethylphenyl)[(3-chlorophenyl)amino]carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_016145 [DBID]
NSC164216 [DBID]
ZINC00106497 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 314.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 143.8±27.9 °C
Index of Refraction: 1.665
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2121.94
ACD/KOC (pH 5.5): 8372.82
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2121.88
ACD/KOC (pH 7.4): 8372.59
Polar Surface Area: 41 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 214.4±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54E-008  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  1.639
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045586 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 :   1.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.884E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -8.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5437
   Biowin2 (Non-Linear Model)     :   0.1475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2357  (months      )
   Biowin4 (Primary Survey Model) :   3.1489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0414
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9777
 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):  0.000352 Pa (2.64E-006 mm Hg)
  Log Koa (Koawin est  ): 13.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00852 
       Octanol/air (Koa) model:  3.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.3834 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5506
      Log Koc:  3.741 

 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 = 2.925 (BCF = 840.8)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.705E+006  hours   (4.044E+005 days)
    Half-Life from Model Lake : 1.059E+008  hours   (4.411E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.000584        2.72         1000       
   Water     7.18            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  11.5            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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