ChemSpider 2D Image | (S)-Cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3S)-3-[(1Z)-3-butoxy-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate | C27H28FNO5

(S)-Cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3S)-3-[(1Z)-3-butoxy-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate

  • Molecular FormulaC27H28FNO5
  • Average mass465.513 Da
  • Monoisotopic mass465.195160 Da
  • ChemSpider ID4946430
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,3S)-3-[(1Z)-3-Butoxy-3-oxo-1-propén-1-yl]-2,2-diméthylcyclopropanecarboxylate de (S)-cyano(4-fluoro-3-phénoxyphényl)méthyle [French] [ACD/IUPAC Name]
(S)-Cyan(4-fluor-3-phenoxyphenyl)methyl-(1R,3S)-3-[(1Z)-3-butoxy-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
(S)-Cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3S)-3-[(1Z)-3-butoxy-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 3-((1Z)-3-butoxy-3-oxo-1-propenyl)-2,2-dimethyl-, (S)-cyano(4-fluoro-3-phenoxyphenyl)methyl ester, (1R,3S)-
Cyclopropanecarboxylic acid, 3-[(1Z)-3-butoxy-3-oxo-1-propen-1-yl]-2,2-dimethyl-, (S)-cyano(4-fluoro-3-phenoxyphenyl)methyl ester, (1R,3S)- [ACD/Index Name]
98444-62-3 [RN]
Cyclopropanecarboxylic acid, 3-(3-butoxy-3-oxo-1-propenyl)-2,2-dimethyl-, cyano(4-fluoro-3-phenoxyphenyl)methyl ester, (1R-(1 α(S*),3α(Z)))-

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

RU 39568 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 537.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.8±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23784.24
ACD/KOC (pH 5.5): 47220.85
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 23784.24
ACD/KOC (pH 7.4): 47220.85
Polar Surface Area: 86 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 380.8±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-008  (Modified Grain method)
    Subcooled liquid VP: 7.12E-008 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):  0.006892
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.493E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -6.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5558
   Biowin2 (Non-Linear Model)     :   0.9447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0116  (months      )
   Biowin4 (Primary Survey Model) :   3.7799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6093
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0352
 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):  9.49E-006 Pa (7.12E-008 mm Hg)
  Log Koa (Koawin est  ): 12.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  0.635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9760 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  35.6360 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.892 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.602 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.961E+005
      Log Koc:  5.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.362E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.612  years  
  Kb Half-Life at pH 7:      16.125  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.133 (BCF = 135.7)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.024E+005  hours   (8435 days)
    Half-Life from Model Lake : 2.209E+006  hours   (9.203E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.0495          6.71         1000       
   Water     3.38            1.44e+003    1000       
   Soil      45.7            2.88e+003    1000       
   Sediment  50.9            1.3e+004     0          
     Persistence Time: 3.95e+003 hr




                    

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