(1R,3aR,7aR)-1-[(2R,3E,5S)-6-(Methoxymethoxy)-5,6-dimethyl-3-hepten-2-yl]-7a-methyloctahydro-4H-inden-4-one

Molecular FormulaC₂₁H₃₆O₃
Average mass336.509 Da
Monoisotopic mass336.266449 Da
ChemSpider ID10249550

- Double-bond stereo
- 5 of 5 defined stereocentres

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Names and Synonyms

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

(1R,3aR,7aR)-1-[(2R,3E,5S)-6-(Methoxymethoxy)-5,6-dimethyl-3-hepten-2-yl]-7a-methyloctahydro-4H-inden-4-on [German] [ACD/IUPAC Name]

(1R,3aR,7aR)-1-[(2R,3E,5S)-6-(Methoxymethoxy)-5,6-dimethyl-3-hepten-2-yl]-7a-methyloctahydro-4H-inden-4-one [ACD/IUPAC Name]

(1R,3aR,7aR)-1-[(2R,3E,5S)-6-(Méthoxyméthoxy)-5,6-diméthyl-3-heptén-2-yl]-7a-méthyloctahydro-4H-indén-4-one [French] [ACD/IUPAC Name]

4H-Inden-4-one, octahydro-1-[(1R,2E,4S)-5-(methoxymethoxy)-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-, (1R,3aR,7aR)- [ACD/Index Name]

(1R,3aR,7aR)-1-((2R,5S,E)-6-(MethoxyMethoxy)-5,6-diMethylhept-3-en-2-yl)-7a-Methylhexahydro-1H-inden

(1R,3aR,7aR)-1-((2R,5S,E)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-one

(1R,3aR,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

100858-26-2 [RN]

CS-13840

MFCD22124608

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.0±0.1 g/cm³
Boiling Point:	406.5±25.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization:	65.8±3.0 kJ/mol
Flash Point:	191.3±9.6 °C
Index of Refraction:	1.488
Molar Refractivity:	98.7±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	4.46
ACD/LogD (pH 5.5):	4.16
ACD/BCF (pH 5.5):	851.90
ACD/KOC (pH 5.5):	4356.86
ACD/LogD (pH 7.4):	4.16
ACD/BCF (pH 7.4):	851.90
ACD/KOC (pH 7.4):	4356.86
Polar Surface Area:	36 Å²
Polarizability:	39.1±0.5 10^-24cm³
Surface Tension:	34.4±3.0 dyne/cm
Molar Volume:	342.9±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-006  (Modified Grain method)
    Subcooled liquid VP: 6.17E-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):  0.2236
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -4.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4684
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9914  (months      )
   Biowin4 (Primary Survey Model) :   3.0136  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0533
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1901
 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):  0.00823 Pa (6.17E-005 mm Hg)
  Log Koa (Koawin est  ): 9.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000365 
       Octanol/air (Koa) model:  0.00221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.013 
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  0.15 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5242 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  93.1242 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.501 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.378 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  650.2
      Log Koc:  2.813 

 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 = 3.379 (BCF = 2392)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1983  hours   (82.65 days)
    Half-Life from Model Lake : 2.179E+004  hours   (908 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0226          1.24         1000       
   Water     6.78            1.44e+003    1000       
   Soil      54.1            2.88e+003    1000       
   Sediment  39.1            1.3e+004     0          
     Persistence Time: 2.58e+003 hr

Click to predict properties on the Chemicalize site

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(1R,3aR,7aR)-1-[(2R,3E,5S)-6-(Methoxymethoxy)-5,6-dimethyl-3-hepten-2-yl]-7a-methyloctahydro-4H-inden-4-one

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