ChemSpider 2D Image | 6,6,9-Trimethyl-3-(3-methyl-2-octanyl)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl acetate | C27H40O3

6,6,9-Trimethyl-3-(3-methyl-2-octanyl)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl acetate

  • Molecular FormulaC27H40O3
  • Average mass412.605 Da
  • Monoisotopic mass412.297760 Da
  • ChemSpider ID148844

More details:






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

6,6,9-Trimethyl-3-(3-methyl-2-octanyl)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl acetate [ACD/IUPAC Name]
6,6,9-Trimethyl-3-(3-methyl-2-octanyl)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl-acetat [German] [ACD/IUPAC Name]
6H-Dibenzo(b,d)pyran-1-ol, 3-(1,2-dimethylheptyl)-7,8,9,10-tetrahydro-6,6,9-trimethyl-, acetate
6H-Dibenzo[b,d]pyran-1-ol, 3-(1,2-dimethylheptyl)-7,8,9,10-tetrahydro-6,6,9-trimethyl-, acetate [ACD/Index Name]
Acétate de 6,6,9-triméthyl-3-(3-méthyl-2-octanyl)-7,8,9,10-tétrahydro-6H-benzo[c]chromén-1-yle [French] [ACD/IUPAC Name]
1-Hydroxy-3-(1',2'-dimethylheptyl)-6,6,9-trimethyl-7,8,9,10-tetrahydro-6-dibenzopyran acetate
39624-99-2 [RN]
DMHPA

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

EA 2233 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 499.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 216.0±23.3 °C
Index of Refraction: 1.530
Molar Refractivity: 122.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 9.53
ACD/LogD (pH 5.5): 9.28
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2670636.50
ACD/LogD (pH 7.4): 9.28
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2670636.50
Polar Surface Area: 36 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 39.3±5.0 dyne/cm
Molar Volume: 398.0±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) =  9.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-009  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  1.551e-005
       log Kow used: 9.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3523e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.674E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.62  (KowWin est)
  Log Kaw used:  -2.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8364
   Biowin2 (Non-Linear Model)     :   0.9849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3194
   Biowin6 (MITI Non-Linear Model):   0.0846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6777
 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):  4.51E-005 Pa (3.38E-007 mm Hg)
  Log Koa (Koawin est  ): 12.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0666 
       Octanol/air (Koa) model:  0.514 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.706 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.4857 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.539E+006
      Log Koc:  6.187 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.164E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.893  days   
  Kb Half-Life at pH 7:      68.926  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.218 (BCF = 16.52)
       log Kow used: 9.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.49  hours   (1.104 days)
    Half-Life from Model Lake :      459.3  hours   (19.14 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00391         0.255        1000       
   Water     1.9             900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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