ChemSpider 2D Image | MFCD00021271 | C17H28O2

MFCD00021271

  • Molecular FormulaC17H28O2
  • Average mass264.403 Da
  • Monoisotopic mass264.208923 Da
  • ChemSpider ID55033

More details:

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

134-28-1 [RN]
2-(3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydro-5-azulenyl)-2-propanyl acetate [ACD/IUPAC Name]
2-(3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydro-5-azulenyl)-2-propanyl-acetat [German] [ACD/IUPAC Name]
5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-α,α,3,8-tetramethyl-, acetate [ACD/Index Name]
Acétate de 2-(3,8-diméthyl-1,2,3,4,5,6,7,8-octahydro-5-azulényl)-2-propanyle [French] [ACD/IUPAC Name]
GUAI-1(5)-EN-11-OL:ACETATE
Guaicwood acetate
MFCD00021271
1-(3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydro-5-azulenyl)-1-methylethyl acetate
1,4-Dimethyl-7-(α-hydroxyisopropyl)-δ9,10-octahydroazule
More...

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

NSC 46160 [DBID]
W522007_ALDRICH [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: 333.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 104.0±17.6 °C
Index of Refraction: 1.490
Molar Refractivity: 77.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4817.63
ACD/KOC (pH 5.5): 15057.92
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4817.63
ACD/KOC (pH 7.4): 15057.92
Polar Surface Area: 26 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 33.3±5.0 dyne/cm
Molar Volume: 269.6±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000226  (Modified Grain method)
    Subcooled liquid VP: 0.000824 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):  0.0908
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.659E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -1.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6119
   Biowin2 (Non-Linear Model)     :   0.8335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4749
   Biowin6 (MITI Non-Linear Model):   0.2025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2059
 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):  0.11 Pa (0.000824 mm Hg)
  Log Koa (Koawin est  ): 7.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-005 
       Octanol/air (Koa) model:  4.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000985 
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.000386 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.8492 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 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): 0.00158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9969
      Log Koc:  3.999 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.022E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.148  years  
  Kb Half-Life at pH 7:      21.483  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.110 (BCF = 1.29e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.00221 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.09  hours
    Half-Life from Model Lake :      159.1  hours   (6.631 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.43  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00524         0.206        1000       
   Water     2.97            900          1000       
   Soil      37.8            1.8e+003     1000       
   Sediment  59.2            8.1e+003     0          
     Persistence Time: 2.29e+003 hr

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