ChemSpider 2D Image | (-)-fenoxaprop-ethyl | C18H16ClNO5

(-)-fenoxaprop-ethyl

  • Molecular FormulaC18H16ClNO5
  • Average mass361.776 Da
  • Monoisotopic mass361.071686 Da
  • ChemSpider ID17206644
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-fenoxaprop-ethyl
(2S)-2-{4-[(6-Chloro-1,3-benzoxazol-2-yl)oxy]phénoxy}propanoate d'éthyle [French] [ACD/IUPAC Name]
113776-20-8 [RN]
Ethyl (2S)-2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate [ACD/IUPAC Name]
Ethyl-(2S)-2-{4-[(6-chlor-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[4-[(6-chloro-2-benzoxazolyl)oxy]phenoxy]-, ethyl ester, (2S)- [ACD/Index Name]
(2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid ethyl ester
(2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propionic acid ethyl ester
266-362-9 [EINECS]
66441-23-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1NLW6H9NZN [DBID]
UNII:1NLW6H9NZN [DBID]
UNII-1NLW6H9NZN [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 477.5±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.6±30.9 °C
Index of Refraction: 1.587
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 947.57
ACD/KOC (pH 5.5): 4701.73
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 947.57
ACD/KOC (pH 7.4): 4701.75
Polar Surface Area: 71 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 276.0±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) =  4.95
    Log Kow (Exper. database match) =  4.58
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-007  (Modified Grain method)
    MP  (exp database):  84-85 deg C
    BP  (exp database):  200 @ 0.75 mm Hg deg C
    VP  (exp database):  3.00E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 1.15E-007 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):  0.6447
       log Kow used: 4.58 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.9 mg/L (25 deg C)
        Exper. Ref:  WORTHING,CR & WALKER,SR (1987)
     Water Sol (Exper. database match) =  0.9 mg/L (25 deg C)
        Exper. Ref:  USDA PESTICIDE PROP DATABASE
     Water Sol (Exper. database match) =  0.9 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994) @ pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.014 mg/L
    Wat Sol (Exper. database match) =  0.90
       Exper. Ref:  WORTHING,CR & WALKER,SR (1987)
    Wat Sol (Exper. database match) =  0.90
       Exper. Ref:  USDA PESTICIDE PROP DATABASE
    Wat Sol (Exper. database match) =  0.90
       Exper. Ref:  TOMLIN,C (1994) @ pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.59E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (exp database)
  Log Kaw used:  -6.187  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8309
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2170  (months      )
   Biowin4 (Primary Survey Model) :   3.5436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4333
   Biowin6 (MITI Non-Linear Model):   0.1374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0053
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 10.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.0144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.535 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4809 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.713E+004
      Log Koc:  4.433 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.196E-001  L/mol-sec
  Kb Half-Life at pH 8:      67.063  days   
  Kb Half-Life at pH 7:       1.836  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.827 (BCF = 670.8)
       log Kow used: 4.58 (expkow database)

 Volatilization from Water:
    Henry LC:  1.59E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 7.004E+004  hours   (2918 days)
    Half-Life from Model Lake : 7.642E+005  hours   (3.184E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.0529          7.67         1000       
   Water     8.68            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  10.3            1.3e+004     0          
     Persistence Time: 2.6e+003 hr




                    

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