ChemSpider 2D Image | (2S,2'S,3aS,5R,5'R,7aR)-6-Bromo-2'-isopropyl-5'-methyl-5-[(2-methyl-2-propanyl)oxy]-3a,4,5,7a-tetrahydrospiro[1,3-benzodioxole-2,1'-cyclohexane] | C20H33BrO3

(2S,2'S,3aS,5R,5'R,7aR)-6-Bromo-2'-isopropyl-5'-methyl-5-[(2-methyl-2-propanyl)oxy]-3a,4,5,7a-tetrahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]

  • Molecular FormulaC20H33BrO3
  • Average mass401.378 Da
  • Monoisotopic mass400.161285 Da
  • ChemSpider ID8676612

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,2'S,3aS,5R,5'R,7aR)-6-Brom-2'-isopropyl-5'-methyl-5-[(2-methyl-2-propanyl)oxy]-3a,4,5,7a-tetrahydrospiro[1,3-benzodioxole-2,1'-cyclohexane] [German] [ACD/IUPAC Name]
(2S,2'S,3aS,5R,5'R,7aR)-6-Bromo-2'-isopropyl-5'-methyl-5-[(2-methyl-2-propanyl)oxy]-3a,4,5,7a-tetrahydrospiro[1,3-benzodioxole-2,1'-cyclohexane] [ACD/IUPAC Name]
(2S,2'S,3aS,5R,5'R,7aR)-6-Bromo-2'-isopropyl-5'-méthyl-5-[(2-méthyl-2-propanyl)oxy]-3a,4,5,7a-tétrahydrospiro[1,3-benzodioxole-2,1'-cyclohexane] [French] [ACD/IUPAC Name]
Spiro[1,3-benzodioxole-2,1'-cyclohexane], 6-bromo-5-(1,1-dimethylethoxy)-3a,4,5,7a-tetrahydro-5'-methyl-2'-(1-methylethyl)-, (2S,2'S,3aS,5R,5'R,7aR)- [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: 443.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 184.4±27.2 °C
Index of Refraction: 1.524
Molar Refractivity: 101.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.00
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 57610.15
ACD/KOC (pH 5.5): 88950.16
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 57610.15
ACD/KOC (pH 7.4): 88950.16
Polar Surface Area: 28 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 38.1±5.0 dyne/cm
Molar Volume: 330.4±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-006  (Modified Grain method)
    Subcooled liquid VP: 3.27E-005 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):  0.009543
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53833 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.184E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -4.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8997
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8909  (months      )
   Biowin4 (Primary Survey Model) :   2.9679  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1465
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2447
 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):  0.00436 Pa (3.27E-005 mm Hg)
  Log Koa (Koawin est  ): 10.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000688 
       Octanol/air (Koa) model:  0.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0243 
       Mackay model           :  0.0522 
       Octanol/air (Koa) model:  0.615 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7076 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.533 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.035125 E-17 cm3/molecule-sec
      Half-Life =     1.107 Days (at 7E11 mol/cm3)
      Half-Life =     26.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  536.8
      Log Koc:  2.730 

 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 = 4.257 (BCF = 1.807e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1419  hours   (59.11 days)
    Half-Life from Model Lake : 1.564E+004  hours   (651.9 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.0292          2.75         1000       
   Water     2.04            1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.2            1.3e+004     0          
     Persistence Time: 4.28e+003 hr

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