ChemSpider 2D Image | Cyhalofop-butyl | C20H20FNO4

Cyhalofop-butyl

  • Molecular FormulaC20H20FNO4
  • Average mass357.375 Da
  • Monoisotopic mass357.137634 Da
  • ChemSpider ID156724
  • defined stereocentres - 1 of 1 defined stereocentres


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

(​R)-2-[4-(​4-​cyano-​2-f​luoro​phen​oxy)​pheno​xy]​propionic acid butyl ester
(2​R)-2-[4-(​4-​cyano-​2-f​luoro​phen​oxy)​pheno​xy]​propionic acid butyl ester
(2R)-2-[4-(4-Cyano-2-fluorophénoxy)phénoxy]propanoate de butyle [French] [ACD/IUPAC Name]
122008-85-9 [RN]
Butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate [ACD/IUPAC Name]
Butyl (R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate
Butyl (R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propionate
Butyl​ (2R)-2-[4-(4-​cyano-2-f​luorophen​oxy)pheno​xy]propionate
Butyl-(2R)-2-[4-(4-cyan-2-fluorphenoxy)phenoxy]propanoat [German] [ACD/IUPAC Name]
Clincher [Trade name]
More...

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

HSDB 7272 [DBID]
XDE 537 [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: 449.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.4±28.7 °C
Index of Refraction: 1.551
Molar Refractivity: 93.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 870.58
ACD/KOC (pH 5.5): 4425.01
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 870.58
ACD/KOC (pH 7.4): 4425.01
Polar Surface Area: 69 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 294.3±5.0 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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-007  (Modified Grain method)
    MP  (exp database):  50 deg C
    VP  (exp database):  9.00E-09 mm Hg at 20 deg C
    Subcooled liquid VP: 1.59E-008 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4628
       log Kow used: 4.47 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.7 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.075612 mg/L
    Wat Sol (Exper. database match) =  0.70
       Exper. Ref:  TOMLIN,C (1997); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 6.05E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.426E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -6.607  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6208
   Biowin2 (Non-Linear Model)     :   0.9217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2424  (months      )
   Biowin4 (Primary Survey Model) :   3.9326  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6281
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1312
 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):  2.12E-006 Pa (1.59E-008 mm Hg)
  Log Koa (Koawin est  ): 11.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  0.0293 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.701 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6839 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9280
      Log Koc:  3.968 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.015E-001  L/mol-sec
  Kb Half-Life at pH 8:      79.028  days   
  Kb Half-Life at pH 7:       2.164  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.742 (BCF = 551.5)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.829E+005  hours   (7623 days)
    Half-Life from Model Lake : 1.996E+006  hours   (8.316E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0254          11.3         1000       
   Water     8.16            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  7.51            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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