ChemSpider 2D Image | ?-longipinene | C15H24

?-longipinene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID10308534

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,7R,8R)-2,6,6,9-Tetramethyltricyclo[5.4.0.02,8]undec-9-en [German] [ACD/IUPAC Name]
(1R,2S,7R,8R)-2,6,6,9-Tetramethyltricyclo[5.4.0.02,8]undec-9-ene [ACD/IUPAC Name]
(1R,2S,7R,8R)-2,6,6,9-Tétraméthyltricyclo[5.4.0.02,8]undéc-9-ène [French] [ACD/IUPAC Name]
?-longipinene
5989-08-2 [RN]
Tricyclo[5.4.0.02,8]undec-9-ene, 2,6,6,9-tetramethyl-, (1R,2S,7R,8R)- [ACD/Index Name]
(+)-α-longipinene
(1R,2S,7R,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.0(2,8)]undec-9-ene
02/08/5989
α-longipinene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

104AN9V5Q1 [DBID]
UNII:104AN9V5Q1 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 251.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.9±0.8 kJ/mol
Flash Point: 102.4±6.6 °C
Index of Refraction: 1.499
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37155.05
ACD/KOC (pH 5.5): 64983.38
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37155.05
ACD/KOC (pH 7.4): 64983.38
Polar Surface Area: 0 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 221.6±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0339  (Modified Grain method)
    Subcooled liquid VP: 0.055 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):  0.2947
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.093E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  0.902  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2824
   Biowin2 (Non-Linear Model)     :   0.0342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2460  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3635
   Biowin6 (MITI Non-Linear Model):   0.1288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5859
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.4909
     BioHC Half-Life (days)     : 3096.5950

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.33 Pa (0.055 mm Hg)
  Log Koa (Koawin est  ): 4.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E-007 
       Octanol/air (Koa) model:  7.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.48E-005 
       Mackay model           :  3.27E-005 
       Octanol/air (Koa) model:  6.18E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.7693 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.128E+004
      Log Koc:  4.328 

 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 = 3.459 (BCF = 2875)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.195 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.463  hours
    Half-Life from Model Lake :      135.8  hours   (5.66 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.99  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    56.87  percent
    Total to Air:               41.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0507          0.516        1000       
   Water     7.94            900          1000       
   Soil      50.2            1.8e+003     1000       
   Sediment  41.8            8.1e+003     0          
     Persistence Time: 940 hr

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