ChemSpider 2D Image | (+)-2-carene | C10H16

(+)-2-carene

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID70623

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-2-carene
(1S,6R)-3,7,7-Trimethylbicyclo[4.1.0]hept-2-en [German] [ACD/IUPAC Name]
(1S,6R)-3,7,7-Trimethylbicyclo[4.1.0]hept-2-ene [ACD/IUPAC Name]
(1S,6R)-3,7,7-Triméthylbicyclo[4.1.0]hept-2-ène [French] [ACD/IUPAC Name]
4497-92-1 [RN]
Bicyclo(4.1.0)hept-2-ene, 3,7,7-trimethyl-, (1S,6R)-
Bicyclo[4.1.0]hept-2-ene, 3,7,7-trimethyl-, (1S,6R)- [ACD/Index Name]
MFCD00066416
(+)-&δ;2-carene
(+)-&δ;2-carene|3,7,7-trimethyl bicyclohept-2-ene
More...

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

2038651 [DBID]
4QX1KE38EF [DBID]
21984_FLUKA [DBID]
232386_ALDRICH [DBID]
UNII:4QX1KE38EF [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: 167.5±0.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.7±0.8 kJ/mol
Flash Point: 38.3±0.0 °C
Index of Refraction: 1.479
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1039.28
ACD/KOC (pH 5.5): 5023.15
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1039.28
ACD/KOC (pH 7.4): 5023.15
Polar Surface Area: 0 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 154.9±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) =  4.61
    Log Kow (Exper. database match) =  4.44
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  167.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.071
       log Kow used: 4.44 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (exp database)
  Log Kaw used:  0.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4988
   Biowin2 (Non-Linear Model)     :   0.3432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4462
   Biowin6 (MITI Non-Linear Model):   0.3302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0285
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6807
     BioHC Half-Life (days)     :  47.9347

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  285 Pa (2.14 mm Hg)
  Log Koa (Koawin est  ): 3.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-008 
       Octanol/air (Koa) model:  1.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.8E-007 
       Mackay model           :  8.41E-007 
       Octanol/air (Koa) model:  1.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.0633 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.425 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): 6.1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1204
      Log Koc:  3.081 

 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 = 2.719 (BCF = 523.4)
       log Kow used: 4.44 (expkow database)

 Volatilization from Water:
    Henry LC:  0.107 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.197  hours
    Half-Life from Model Lake :      110.9  hours   (4.622 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.23  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    32.12  percent
    Total to Air:               66.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.204           0.534        1000       
   Water     26.2            900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  17.1            8.1e+003     0          
     Persistence Time: 297 hr

Click to predict properties on the Chemicalize site


Advertisement