ChemSpider 2D Image | (Z)-benzoximate | C18H18ClNO5

(Z)-benzoximate

  • Molecular FormulaC18H18ClNO5
  • Average mass363.792 Da
  • Monoisotopic mass363.087341 Da
  • ChemSpider ID4786250

  • Double-bond stereo - Double-bond stereo

More details:

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

(Z)-benzoximate
(Z)-(3-Chlor-2,6-dimethoxyphenyl)(ethoxyimino)methylbenzoat
(Z)-(3-Chlor-2,6-dimethoxyphenyl)(ethoxyimino)methyl-benzoat [German] [ACD/IUPAC Name]
(Z)-(3-Chloro-2,6-dimethoxyphenyl)(ethoxyimino)methyl benzoate [ACD/IUPAC Name]
249-439-1 [EINECS]
29104-30-1 [RN]
3-Chloro-a-(ethoxyimino)-2,6-dimethoxybenzyl Benzoate
3-CHLORO-α-ETHOXYIMINO-2,6-DIMETHOXYBENZYL BENZOATE
Acarmate
ARTABAN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NA 53 [DBID]
BRN 2783319 [DBID]
NA-53 [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: 483.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 246.1±31.5 °C
Index of Refraction: 1.539
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 288.63
ACD/KOC (pH 5.5): 2007.78
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 288.63
ACD/KOC (pH 7.4): 2007.78
Polar Surface Area: 66 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 300.0±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) =  4.20
    Log Kow (Exper. database match) =  3.73
       Exper. Ref:  Saito,H et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-007  (Modified Grain method)
    MP  (exp database):  73 deg C
    VP  (exp database):  3.38E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 1.01E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.334
       log Kow used: 3.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  30 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049226 mg/L
    Wat Sol (Exper. database match) =  30.00
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.39E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.858E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (exp database)
  Log Kaw used:  -5.657  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9580
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2346  (months      )
   Biowin4 (Primary Survey Model) :   3.5456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4784
   Biowin6 (MITI Non-Linear Model):   0.1448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2991
 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):  0.00135 Pa (1.01E-005 mm Hg)
  Log Koa (Koawin est  ): 9.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  0.000598 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0745 
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.0457 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.8413 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.478 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.958E+004
      Log Koc:  4.471 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.877E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.170  years  
  Kb Half-Life at pH 7:      11.700  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.172 (BCF = 148.6)
       log Kow used: 3.73 (expkow database)

 Volatilization from Water:
    Henry LC:  5.39E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.072E+004  hours   (863.3 days)
    Half-Life from Model Lake : 2.262E+005  hours   (9425 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.0632          2.96         1000       
   Water     12.8            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  1.96            1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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