ChemSpider 2D Image | 2052432 | C17H28O2

2052432

  • Molecular FormulaC17H28O2
  • Average mass264.403 Da
  • Monoisotopic mass264.208923 Da
  • ChemSpider ID19952558
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(+)-Cedryl acetate
(3R,3aS,6R,7R,8aS)-Octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol-6-acetate
(8α)-Cedran-8-yl acetate [ACD/IUPAC Name]
(8α)-Cedran-8-yl-acetat [German] [ACD/IUPAC Name]
1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, (3R,3aS,6R,7R,8aS)- [ACD/Index Name]
201-036-1 [EINECS]
2052432
61789-42-2 [RN]
77-54-3 [RN]
Acétate de (8α)-cédran-8-yle [French] [ACD/IUPAC Name]
More...

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

0WS0WJ9WNV [DBID]
45885_FLUKA [DBID]
UNII:0WS0WJ9WNV [DBID]
UNII-0WS0WJ9WNV [DBID]
W521507_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000898  (Modified Grain method)
    Subcooled liquid VP: 0.0031 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):  0.1414
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-003  atm-m3/mole
   Group Method:   5.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.218E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -1.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2436
   Biowin2 (Non-Linear Model)     :   0.1358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1165  (months      )
   Biowin4 (Primary Survey Model) :   3.2334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6034
   Biowin6 (MITI Non-Linear Model):   0.4535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7876
 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):  0.413 Pa (0.0031 mm Hg)
  Log Koa (Koawin est  ): 7.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-006 
       Octanol/air (Koa) model:  5.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000262 
       Mackay model           :  0.00058 
       Octanol/air (Koa) model:  0.000479 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8238 E-12 cm3/molecule-sec
      Half-Life =     0.722 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000421 (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 :  3.381E-002  L/mol-sec
  Kb Half-Life at pH 8:     237.292  days   
  Kb Half-Life at pH 7:       6.497  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.932 (BCF = 8548)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      18.31  hours
    Half-Life from Model Lake :      336.3  hours   (14.01 days)

 Removal In Wastewater Treatment:
    Total removal:              92.25  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.42  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.2             17.3         1000       
   Water     2.88            1.44e+003    1000       
   Soil      38.6            2.88e+003    1000       
   Sediment  58.4            1.3e+004     0          
     Persistence Time: 3.6e+003 hr




                    

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