ChemSpider 2D Image | (1S,3aR,7aS)-3-Methyleneoctahydro-1H-inden-1-yl (2R)-2-(4-chloro-2-methylphenoxy)propanoate | C20H25ClO3

(1S,3aR,7aS)-3-Methyleneoctahydro-1H-inden-1-yl (2R)-2-(4-chloro-2-methylphenoxy)propanoate

  • Molecular FormulaC20H25ClO3
  • Average mass348.864 Da
  • Monoisotopic mass348.149231 Da
  • ChemSpider ID8491234

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,3aR,7aS)-3-Methyleneoctahydro-1H-inden-1-yl (2R)-2-(4-chloro-2-methylphenoxy)propanoate [ACD/IUPAC Name]
(1S,3aR,7aS)-3-Methylenoctahydro-1H-inden-1-yl-(2R)-2-(4-chlor-2-methylphenoxy)propanoat [German] [ACD/IUPAC Name]
(2R)-2-(4-Chloro-2-méthylphénoxy)propanoate de (1S,3aR,7aS)-3-méthylèneoctahydro-1H-indén-1-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-(4-chloro-2-methylphenoxy)-, (1S,3aR,7aS)-octahydro-3-methylene-1H-inden-1-yl ester, (2R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 442.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 153.2±26.3 °C
Index of Refraction: 1.551
Molar Refractivity: 95.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21937.42
ACD/KOC (pH 5.5): 44566.28
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21937.42
ACD/KOC (pH 7.4): 44566.28
Polar Surface Area: 36 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 299.0±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-007  (Modified Grain method)
    Subcooled liquid VP: 8.43E-006 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):  0.02014
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.270E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -3.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7598
   Biowin2 (Non-Linear Model)     :   0.9500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2288  (months      )
   Biowin4 (Primary Survey Model) :   3.4166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3836
   Biowin6 (MITI Non-Linear Model):   0.0719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7486
 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):  0.00112 Pa (8.43E-006 mm Hg)
  Log Koa (Koawin est  ): 9.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00267 
       Octanol/air (Koa) model:  0.00126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0879 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.0917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.6502 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.675 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.766E+004
      Log Koc:  4.761 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.777E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.908  years  
  Kb Half-Life at pH 7:      79.085  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.254 (BCF = 1.796e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      87.34  hours   (3.639 days)
    Half-Life from Model Lake :       1109  hours   (46.23 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0317          2.92         1000       
   Water     2.05            1.44e+003    1000       
   Soil      33              2.88e+003    1000       
   Sediment  64.9            1.3e+004     0          
     Persistence Time: 4.24e+003 hr

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