ChemSpider 2D Image | (4-Chlorophenyl)[2-(2,4-dichlorophenyl)cyclopropyl]methanone | C16H11Cl3O

(4-Chlorophenyl)[2-(2,4-dichlorophenyl)cyclopropyl]methanone

  • Molecular FormulaC16H11Cl3O
  • Average mass325.617 Da
  • Monoisotopic mass323.987549 Da
  • ChemSpider ID2695871

More details:

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

(4-Chlorophenyl)[2-(2,4-dichlorophenyl)cyclopropyl]methanone [ACD/IUPAC Name]
(4-Chlorophényl)[2-(2,4-dichlorophényl)cyclopropyl]méthanone [French] [ACD/IUPAC Name]
(4-Chlorphenyl)[2-(2,4-dichlorphenyl)cyclopropyl]methanon [German] [ACD/IUPAC Name]
Methanone, (4-chlorophenyl)[2-(2,4-dichlorophenyl)cyclopropyl]- [ACD/Index Name]
338401-29-9 [RN]
MFCD01315506 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 434.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 183.2±29.3 °C
    Index of Refraction: 1.637
    Molar Refractivity: 82.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 5.53
    ACD/BCF (pH 5.5): 9464.82
    ACD/KOC (pH 5.5): 24416.90
    ACD/LogD (pH 7.4): 5.53
    ACD/BCF (pH 7.4): 9464.82
    ACD/KOC (pH 7.4): 24416.90
    Polar Surface Area: 17 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 230.3±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-007  (Modified Grain method)
    Subcooled liquid VP: 1.14E-005 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):  0.06053
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.072477 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-007  atm-m3/mole
   Group Method:   4.88E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.565E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -4.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1068
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7625  (months      )
   Biowin4 (Primary Survey Model) :   2.7912  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0404
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5926
 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):  0.00152 Pa (1.14E-005 mm Hg)
  Log Koa (Koawin est  ): 11.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00197 
       Octanol/air (Koa) model:  0.0264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0665 
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  0.678 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7313 E-12 cm3/molecule-sec
      Half-Life =     3.916 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.872E+004
      Log Koc:  4.458 

 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 = 3.109 (BCF = 1285)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.165E+004  hours   (902.1 days)
    Half-Life from Model Lake : 2.363E+005  hours   (9848 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.099           94           1000       
   Water     2.42            1.44e+003    1000       
   Soil      46.9            2.88e+003    1000       
   Sediment  50.5            1.3e+004     0          
     Persistence Time: 4.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement