ChemSpider 2D Image | benzofenap | C22H20Cl2N2O3

benzofenap

  • Molecular FormulaC22H20Cl2N2O3
  • Average mass431.312 Da
  • Monoisotopic mass430.085083 Da
  • ChemSpider ID85434

More details:

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

11341296 [Beilstein]
2-[[4-(2,4-Dichloro-3-methylbenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy]-1-(4-methylphenyl)ethanone
2-{[4-(2,4-Dichlor-3-methylbenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy}-1-(4-methylphenyl)ethanon [German] [ACD/IUPAC Name]
2-{[4-(2,4-Dichloro-3-methylbenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy}-1-(4-methylphenyl)ethanone [ACD/IUPAC Name]
2-{[4-(2,4-Dichloro-3-méthylbenzoyl)-1,3-diméthyl-1H-pyrazol-5-yl]oxy}-1-(4-méthylphényl)éthanone [French] [ACD/IUPAC Name]
200-835-2 [EINECS]
82692-44-2 [RN]
benzofenap [BSI] [ISO]
Ethanone, 2-[[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy]-1-(4-methylphenyl)- [ACD/Index Name]
MFCD01727543
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MY 71 [DBID]
MY-71 [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: 627.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.5±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 114.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4105.93
ACD/KOC (pH 5.5): 13429.91
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4105.93
ACD/KOC (pH 7.4): 13429.93
Polar Surface Area: 61 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 332.7±7.0 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) =  6.07
    Log Kow (Exper. database match) =  4.69
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-010  (Modified Grain method)
    MP  (exp database):  133.3 deg C
    VP  (exp database):  9.70E-08 mm Hg at 30 deg C
    Subcooled liquid VP: 1.14E-006 mm Hg (30 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.193
       log Kow used: 4.69 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.13 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33754 mg/L
    Wat Sol (Exper. database match) =  0.13
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.24E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (exp database)
  Log Kaw used:  -4.761  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4869
   Biowin2 (Non-Linear Model)     :   0.0167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5052  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7219  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0955
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3157
 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):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 9.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.000693 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  0.0526 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5355 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6384
      Log Koc:  3.805 

 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 = 2.071 (BCF = 117.8)
       log Kow used: 4.69 (expkow database)

 Volatilization from Water:
    Henry LC:  4.24E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2870  hours   (119.6 days)
    Half-Life from Model Lake : 3.148E+004  hours   (1312 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.92  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0357          5.52         1000       
   Water     4.78            4.32e+003    1000       
   Soil      83.7            8.64e+003    1000       
   Sediment  11.4            3.89e+004    0          
     Persistence Time: 5.7e+003 hr

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