ChemSpider 2D Image | EFAVIRENZ AMINO ALCOHOL METHYL CARBAMATE | C15H13ClF3NO3

EFAVIRENZ AMINO ALCOHOL METHYL CARBAMATE

  • Molecular FormulaC15H13ClF3NO3
  • Average mass347.717 Da
  • Monoisotopic mass347.053619 Da
  • ChemSpider ID8935408

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[4-Chloro-2-[(1S)-3-cyclopropyl-1-hydroxy-1-(trifluoromethyl)-2-propynyl)phenyl]carbamic Acid Methyl Ester
{4-Chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxy-3-butyn-2-yl]phényl}carbamate de méthyle [French] [ACD/IUPAC Name]
211563-40-5 [RN]
Carbamic acid, N-[4-chloro-2-[(1S)-3-cyclopropyl-1-hydroxy-1-(trifluoromethyl)-2-propyn-1-yl]phenyl]-, methyl ester [ACD/Index Name]
EFAVIRENZ AMINO ALCOHOL METHYL CARBAMATE
Methyl {4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxy-3-butyn-2-yl]phenyl}carbamate [ACD/IUPAC Name]
Methyl-{4-chlor-2-[(2S)-4-cyclopropyl-1,1,1-trifluor-2-hydroxy-3-butin-2-yl]phenyl}carbamat [German] [ACD/IUPAC Name]
[4-Chloro-2-[(1S)-3-cyclopropyl-1-hydroxy-1-(trifluoromethyl)-2-propynyl)phenyl]carbamic Acid Methyl
[4-Chloro-2-[(1S)-3-cyclopropyl-1-hydroxy-1-(trifluoromethyl)-2-propynyl)phenyl]carbamicAcidMethylEster
methyl N-[4-chloro-2-[(1S)-3-cyclopropyl-1-hydroxy-1-(trifluoromethyl)prop-2-ynyl]phenyl]carbamate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 414.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 204.2±28.7 °C
    Index of Refraction: 1.558
    Molar Refractivity: 76.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 548.01
    ACD/KOC (pH 5.5): 3176.90
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 540.73
    ACD/KOC (pH 7.4): 3134.73
    Polar Surface Area: 59 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 51.3±5.0 dyne/cm
    Molar Volume: 237.7±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-008  (Modified Grain method)
    Subcooled liquid VP: 6.07E-007 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):  3.438
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6932 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Alcohols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.540E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -10.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2252
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4524  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9465  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1629
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4669
 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):  8.09E-005 Pa (6.07E-007 mm Hg)
  Log Koa (Koawin est  ): 14.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0371 
       Octanol/air (Koa) model:  52.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.572 
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8497 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.995 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.66 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  945.3
      Log Koc:  2.976 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.447E-004  L/mol-sec
  Kb Half-Life at pH 8:      49.385  years  
  Kb Half-Life at pH 7:     493.847  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.248 (BCF = 177)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.411E+009  hours   (5.877E+007 days)
    Half-Life from Model Lake : 1.539E+010  hours   (6.412E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       3.51e-006       5.99         1000       
   Water     4.24            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.15            3.89e+004    0          
     Persistence Time: 7.96e+003 hr

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