ChemSpider 2D Image | 2-Methyl-2-propanyl [(2R,3E)-4-cyano-3-hydroxy-1-(4-hydroxyphenyl)-4-(pentafluorophenyl)-3-buten-2-yl]carbamate | C22H19F5N2O4

2-Methyl-2-propanyl [(2R,3E)-4-cyano-3-hydroxy-1-(4-hydroxyphenyl)-4-(pentafluorophenyl)-3-buten-2-yl]carbamate

  • Molecular FormulaC22H19F5N2O4
  • Average mass470.389 Da
  • Monoisotopic mass470.126495 Da
  • ChemSpider ID2272377

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(2R,3E)-4-Cyano-3-hydroxy-1-(4-hydroxyphényl)-4-(pentafluorophényl)-3-butén-2-yl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2R,3E)-4-cyano-3-hydroxy-1-(4-hydroxyphenyl)-4-(pentafluorophenyl)-3-buten-2-yl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2R,3E)-4-cyan-3-hydroxy-1-(4-hydroxyphenyl)-4-(pentafluorphenyl)-3-buten-2-yl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1R,2E)-3-cyano-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-3-(2,3,4,5,6-pentafluorophenyl)-2-propen-1-yl]-, 1,1-dimethylethyl ester [ACD/Index Name]
4-(tert-Butoxycarbonylamino)-3-hydroxy-5-(4-hydroxy-phenyl)-2-(pentafluorophenyl)-2-pentenenitrile

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

AIDS028176 [DBID]
AIDS-028176 [DBID]
VS-261 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 609.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 322.3±31.5 °C
Index of Refraction: 1.551
Molar Refractivity: 106.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1726.86
ACD/KOC (pH 5.5): 7038.42
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 218.61
ACD/KOC (pH 7.4): 891.02
Polar Surface Area: 103 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 332.9±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-013  (Modified Grain method)
    Subcooled liquid VP: 1.78E-011 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):  0.2527
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.32 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Allylic/Vinyl Nitriles
       Phenols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.890E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -17.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.9945
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -0.0748  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3515
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1927
 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):  2.37E-009 Pa (1.78E-011 mm Hg)
  Log Koa (Koawin est  ): 21.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+003 
       Octanol/air (Koa) model:  1.37E+009 
   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 =  81.1408 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.582 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.682500 E-17 cm3/molecule-sec
      Half-Life =     1.679 Days (at 7E11 mol/cm3)
      Half-Life =     40.299 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.227E+005
      Log Koc:  5.348 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.867 (BCF = 736.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.791E+015  hours   (2.829E+014 days)
    Half-Life from Model Lake : 7.408E+016  hours   (3.087E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       2.18e-008       2.93         1000       
   Water     3.43            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  7.13            3.89e+004    0          
     Persistence Time: 8.75e+003 hr

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