ChemSpider 2D Image | UNII:Z5JO63XGNK | C17H26O2

UNII:Z5JO63XGNK

  • Molecular FormulaC17H26O2
  • Average mass262.387 Da
  • Monoisotopic mass262.193268 Da
  • ChemSpider ID8044

More details:

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

Vetivert acetate
204-225-7 [EINECS]
2-Isopropyliden-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulenyl-acetat [German] [ACD/IUPAC Name]
2-Isopropylidene-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulenyl acetate [ACD/IUPAC Name]
2-Isopropylidene-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate
6-AZULENOL, 1,2,3,3a,4,5,6,8a-OCTAHYDRO-2-ISOPROPYLIDENE-4,8-DIMETHYL-, ACETATE
6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-, acetate [ACD/Index Name]
Acétate de 2-isopropylidène-4,8-diméthyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulényle [French] [ACD/IUPAC Name]
UNII:Z5JO63XGNK
[62563-80-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-24214 [DBID]
W524301_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 335.3±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 149.9±15.2 °C
Index of Refraction: 1.502
Molar Refractivity: 77.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5506.84
ACD/KOC (pH 5.5): 16570.30
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5506.84
ACD/KOC (pH 7.4): 16570.30
Polar Surface Area: 26 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 33.6±5.0 dyne/cm
Molar Volume: 263.0±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000174  (Modified Grain method)
    Subcooled liquid VP: 0.000514 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):  0.2318
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.592E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -1.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7968
   Biowin2 (Non-Linear Model)     :   0.9665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7595  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3925
   Biowin6 (MITI Non-Linear Model):   0.0923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3343
 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):  0.0685 Pa (0.000514 mm Hg)
  Log Koa (Koawin est  ): 6.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E-005 
       Octanol/air (Koa) model:  1.58E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00158 
       Mackay model           :  0.00349 
       Octanol/air (Koa) model:  0.000126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.3428 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.124 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.087E+004
      Log Koc:  4.036 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.069E-002  L/mol-sec
  Kb Half-Life at pH 8:     261.386  days   
  Kb Half-Life at pH 7:       7.156  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.754 (BCF = 5672)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.00229 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.067  hours
    Half-Life from Model Lake :      158.4  hours   (6.599 days)

 Removal In Wastewater Treatment:
    Total removal:              91.52  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    88.07  percent
    Total to Air:                2.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0129          0.148        1000       
   Water     8.21            360          1000       
   Soil      49              720          1000       
   Sediment  42.8            3.24e+003    0          
     Persistence Time: 706 hr

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