ChemSpider 2D Image | elamazulene | C15H18

elamazulene

  • Molecular FormulaC15H18
  • Average mass198.303 Da
  • Monoisotopic mass198.140854 Da
  • ChemSpider ID61551

More details:






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

208-450-1 [EINECS]
2-Isopropyl-4,8-dimethylazulen [German] [ACD/IUPAC Name]
2-Isopropyl-4,8-dimethylazulene [ACD/IUPAC Name]
2-Isopropyl-4,8-diméthylazulène [French] [ACD/IUPAC Name]
4,8-Dimethyl-2-isopropylazulene
529-08-8 [RN]
Azulene, 4,8-dimethyl-2-(1-methylethyl)- [ACD/Index Name]
elamazulene
Vetivazulene
2-Isopropyl-4,8-dimethyl-azulene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-16615 [DBID]
AO-801/41077436 [DBID]
NSC 62016 [DBID]
NSC62016 [DBID]
ZINC00967180 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 305.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.4±0.8 kJ/mol
Flash Point: 142.1±13.1 °C
Index of Refraction: 1.573
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4196.12
ACD/KOC (pH 5.5): 13640.43
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4196.12
ACD/KOC (pH 7.4): 13640.43
Polar Surface Area: 0 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 206.2±3.0 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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0105  (Modified Grain method)
    MP  (exp database):  32.3 deg C
    Subcooled liquid VP: 0.0122 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):  0.1115
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.457E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  1.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6531
   Biowin2 (Non-Linear Model)     :   0.5480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7609  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1041
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0157
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9417
     BioHC Half-Life (days)     :   8.7442

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.63 Pa (0.0122 mm Hg)
  Log Koa (Koawin est  ): 4.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-006 
       Octanol/air (Koa) model:  1.91E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-005 
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  1.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 367.0478 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.981 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.629999 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.178 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.223E+004
      Log Koc:  4.088 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.867 (BCF = 7365)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.267 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.44  hours
    Half-Life from Model Lake :      133.8  hours   (5.575 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.74  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    63.23  percent
    Total to Air:               35.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0483          0.529        1000       
   Water     7.61            360          1000       
   Soil      42.2            720          1000       
   Sediment  50.1            3.24e+003    0          
     Persistence Time: 723 hr




                    

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