ChemSpider 2D Image | Cedryl acetate | C17H28O2

Cedryl acetate

  • Molecular FormulaC17H28O2
  • Average mass264.403 Da
  • Monoisotopic mass264.208923 Da
  • ChemSpider ID209770

More details:






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

1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate [ACD/Index Name]
201-036-1 [EINECS]
Acétate de cédran-8-yle [French] [ACD/IUPAC Name]
Cedran-8-yl acetate [ACD/IUPAC Name]
Cedran-8-yl-acetat [German] [ACD/IUPAC Name]
Cedryl acetate
[3R-(3α,3aβ,6α,7β,8aα)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl acetate
[77-54-3] [RN]
1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, [3R-(3α,3aβ,6α,7β,8aα)]-
61789-42-2 [RN]
More...

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

2052432 [DBID]
BAS 00434209 [DBID]
NSC46158 [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: 291.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 137.0±6.0 °C
Index of Refraction: 1.503
Molar Refractivity: 76.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6357.81
ACD/KOC (pH 5.5): 18365.34
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6357.81
ACD/KOC (pH 7.4): 18365.34
Polar Surface Area: 26 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 35.4±5.0 dyne/cm
Molar Volume: 258.6±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000515  (Modified Grain method)
    Subcooled liquid VP: 0.00194 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):  0.5502
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-004  atm-m3/mole
   Group Method:   5.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.256E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -1.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2441
   Biowin2 (Non-Linear Model)     :   0.1375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1187  (months      )
   Biowin4 (Primary Survey Model) :   3.2349  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6101
   Biowin6 (MITI Non-Linear Model):   0.3605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8743
 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):  0.259 Pa (0.00194 mm Hg)
  Log Koa (Koawin est  ): 6.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-005 
       Octanol/air (Koa) model:  1.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000419 
       Mackay model           :  0.000927 
       Octanol/air (Koa) model:  0.000129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9180 E-12 cm3/molecule-sec
      Half-Life =     0.897 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8964
      Log Koc:  3.953 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.405 (BCF = 2541)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      18.27  hours
    Half-Life from Model Lake :      335.7  hours   (13.99 days)

 Removal In Wastewater Treatment:
    Total removal:              85.80  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.80  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.381           21.5         1000       
   Water     5.94            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  36.4            1.3e+004     0          
     Persistence Time: 2.42e+003 hr




                    

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