ChemSpider 2D Image | 1,1,4,7-Tetramethyl-1a,2,3,5,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulene | C15H24

1,1,4,7-Tetramethyl-1a,2,3,5,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID80805

More details:






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

1,1,4,7-Tetramethyl-1a,2,3,5,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulen [German] [ACD/IUPAC Name]
1,1,4,7-Tetramethyl-1a,2,3,5,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulene [ACD/IUPAC Name]
1,1,4,7-Tétraméthyl-1a,2,3,5,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulène [French] [ACD/IUPAC Name]
1H-Cycloprop[e]azulene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,4,7-tetramethyl- [ACD/Index Name]
21747-46-6 [RN]
244-565-3 [EINECS]
(+)-LEDENE
(1aS,7S,7aS,7bS)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene
[1aR-(1aα,7α,7aβ,7bα)]-1a,2,3,5,6,7,7a,7b-octahydro-1,1,4,7-tetramethyl-1H-cycloprop[e]azulene
1,1,2,5-TETRAMETHYL-1AH,1BH,2H,3H,4H,6H,7H,7AH-CYCLOPROPA[E]AZULENE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 263.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.2±0.8 kJ/mol
Flash Point: 101.3±13.0 °C
Index of Refraction: 1.512
Molar Refractivity: 64.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 36200.72
ACD/KOC (pH 5.5): 63784.22
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 36200.72
ACD/KOC (pH 7.4): 63784.22
Polar Surface Area: 0 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 31.5±5.0 dyne/cm
Molar Volume: 215.6±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0204  (Modified Grain method)
    Subcooled liquid VP: 0.0376 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):  0.06382
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.595E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  0.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4663
   Biowin2 (Non-Linear Model)     :   0.1657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3021
   Biowin6 (MITI Non-Linear Model):   0.0781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1387
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5596
     BioHC Half-Life (days)     : 362.7336

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.01 Pa (0.0376 mm Hg)
  Log Koa (Koawin est  ): 5.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-007 
       Octanol/air (Koa) model:  3.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-005 
       Mackay model           :  4.79E-005 
       Octanol/air (Koa) model:  3.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.7405 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.081 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.303E+004
      Log Koc:  4.362 

 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 = 4.058 (BCF = 1.142e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.23 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.462  hours
    Half-Life from Model Lake :      135.8  hours   (5.659 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.07  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    67.78  percent
    Total to Air:               29.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00674         0.207        1000       
   Water     3.27            900          1000       
   Soil      36.3            1.8e+003     1000       
   Sediment  60.5            8.1e+003     0          
     Persistence Time: 2.05e+003 hr




                    

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