ChemSpider 2D Image | (2E)-3-{4-[(2R)-2-Cyclopropyl-2-fluoroethoxy]-2,5-difluorophenyl}-2-methyl-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]acrylamide | C22H26F3NO7

(2E)-3-{4-[(2R)-2-Cyclopropyl-2-fluoroethoxy]-2,5-difluorophenyl}-2-methyl-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]acrylamide

  • Molecular FormulaC22H26F3NO7
  • Average mass473.440 Da
  • Monoisotopic mass473.166138 Da
  • ChemSpider ID10019399

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2E)-3-{4-[(2R)-2-Cyclopropyl-2-fluorethoxy]-2,5-difluorphenyl}-2-methyl-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-{4-[(2R)-2-Cyclopropyl-2-fluoroethoxy]-2,5-difluorophenyl}-2-methyl-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]acrylamide [ACD/IUPAC Name]
(2E)-3-{4-[(2R)-2-Cyclopropyl-2-fluoroéthoxy]-2,5-difluorophényl}-2-méthyl-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-[4-[(2R)-2-cyclopropyl-2-fluoroethoxy]-2,5-difluorophenyl]-N-[(3aS,4R,5R,6S,7R,7aR)-hexahydro-4,6,7-trihydroxy-1,3-benzodioxol-5-yl]-2-methyl-, (2E)- [ACD/Index Name]
CE-156811

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 721.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 389.9±32.9 °C
Index of Refraction: 1.588
Molar Refractivity: 108.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.40
ACD/KOC (pH 5.5): 257.76
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.40
ACD/KOC (pH 7.4): 257.76
Polar Surface Area: 117 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 321.4±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-018  (Modified Grain method)
    Subcooled liquid VP: 2.93E-015 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):  11.33
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2909e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.678E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -18.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9743
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6893  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.8430  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3320
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2377
 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):  3.91E-013 Pa (2.93E-015 mm Hg)
  Log Koa (Koawin est  ): 21.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E+006 
       Octanol/air (Koa) model:  3.03E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.0251 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.116 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.9
      Log Koc:  1.111 

 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 = 1.077 (BCF = 11.93)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.153E+017  hours   (1.314E+016 days)
    Half-Life from Model Lake :  3.44E+018  hours   (1.433E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       7.71e-006       1.06         1000       
   Water     15.8            4.32e+003    1000       
   Soil      84.1            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 3.99e+003 hr

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