ChemSpider 2D Image | 2-chlorophenylurea | C7H7ClN2O

2-chlorophenylurea

  • Molecular FormulaC7H7ClN2O
  • Average mass170.596 Da
  • Monoisotopic mass170.024689 Da
  • ChemSpider ID7941

More details:

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

(2-CHLOROPHENYL)UREA
1-(2-Chlorophenyl)urea [ACD/IUPAC Name]
1-(2-Chlorophényl)urée [French] [ACD/IUPAC Name]
1-(2-Chlorphenyl)harnstoff [German] [ACD/IUPAC Name]
114-38-5 [RN]
2-chlorophenylurea
MFCD00041316 [MDL number]
N-(2-chlorophenyl)urea
O-CHLOROPHENYLUREA
Urea, N-(2-chlorophenyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-20196 [DBID]
NSC 42111 [DBID]
NSC42111 [DBID]
ZINC01674997 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 265.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.4±3.0 kJ/mol
    Flash Point: 114.6±22.6 °C
    Index of Refraction: 1.649
    Molar Refractivity: 44.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.08
    ACD/KOC (pH 5.5): 155.25
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.08
    ACD/KOC (pH 7.4): 155.25
    Polar Surface Area: 55 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 121.6±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) =  1.35
    Log Kow (Exper. database match) =  1.27
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000165  (Modified Grain method)
    Subcooled liquid VP: 0.00093 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):  5028
       log Kow used: 1.27 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1616 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 :   1.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.366E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (exp database)
  Log Kaw used:  -8.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4839
   Biowin2 (Non-Linear Model)     :   0.1932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6156  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2437
   Biowin6 (MITI Non-Linear Model):   0.1055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  0.124 Pa (0.00093 mm Hg)
  Log Koa (Koawin est  ): 9.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-005 
       Octanol/air (Koa) model:  0.00075 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000873 
       Mackay model           :  0.00193 
       Octanol/air (Koa) model:  0.0566 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4549 E-12 cm3/molecule-sec
      Half-Life =     0.795 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.8
      Log Koc:  1.688 

 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 = 0.278 (BCF = 1.896)
       log Kow used: 1.27 (expkow database)

 Volatilization from Water:
    Henry LC:  1.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.132E+006  hours   (2.138E+005 days)
    Half-Life from Model Lake : 5.599E+007  hours   (2.333E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00182         19.1         1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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