ChemSpider 2D Image | (1R,4R)-7-Isopropyl-1,4-dimethyl-1,2,3,4,5,6-hexahydroazulene | C15H24

(1R,4R)-7-Isopropyl-1,4-dimethyl-1,2,3,4,5,6-hexahydroazulene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID10211861

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,4R)-1,2,3,4,5,6-Hexahydro-1,4-dimethyl-7-(1-methylethyl)azulene
(1R,4R)-7-Isopropyl-1,4-dimethyl-1,2,3,4,5,6-hexahydroazulen [German] [ACD/IUPAC Name]
(1R,4R)-7-Isopropyl-1,4-dimethyl-1,2,3,4,5,6-hexahydroazulene [ACD/IUPAC Name]
(1R,4R)-7-Isopropyl-1,4-diméthyl-1,2,3,4,5,6-hexahydroazulène [French] [ACD/IUPAC Name]
111900-51-7 [RN]
Azulene, 1,2,3,4,5,6-hexahydro-1,4-dimethyl-7-(1-methylethyl)-, (1R,4R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 292.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.0±0.8 kJ/mol
Flash Point: 116.5±13.0 °C
Index of Refraction: 1.499
Molar Refractivity: 66.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9630.53
ACD/KOC (pH 5.5): 24722.16
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9630.53
ACD/KOC (pH 7.4): 24722.16
Polar Surface Area: 0 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 29.9±5.0 dyne/cm
Molar Volume: 226.5±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0188  (Modified Grain method)
    Subcooled liquid VP: 0.0234 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):  0.02482
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.5267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1651
   Biowin6 (MITI Non-Linear Model):   0.0641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1227
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3778
     BioHC Half-Life (days)     :  23.8661

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.12 Pa (0.0234 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-007 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.47E-005 
       Mackay model           :  7.69E-005 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.7239 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.042 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1000.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.650 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.48E+004
      Log Koc:  4.395 

 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 = 4.428 (BCF = 2.676e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.204 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.463  hours
    Half-Life from Model Lake :      135.8  hours   (5.659 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.49  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    77.86  percent
    Total to Air:               18.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000567        0.0267       1000       
   Water     2.39            900          1000       
   Soil      31.4            1.8e+003     1000       
   Sediment  66.2            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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