ChemSpider 2D Image | (+)-(R)-limonene | C10H16

(+)-(R)-limonene

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID389747
  • defined stereocentres - 1 of 1 defined stereocentres


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

(+)-(R)-limonene
(R)-(+)-Limonene
(+)-(4R)-Limonene
(+)-4-isopropenyl-1-methylcyclohexene
(+)-a-Limonene
(+)-α-Limonene
(4R)-1-Méthyl-4-(1-propèn-2-yl)cyclohexène
(4R)-1-Methyl-4-(prop-1-en-2-yl)cyclohexen
(4R)-1-Methyl-4-(prop-1-en-2-yl)cyclohexene
(4R)-4-Isopropenyl-1-methylcyclohexen [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

183164_SIAL [DBID]
62118_FLUKA [DBID]
AI3-15191 [DBID]
AIDS218222 [DBID]
AIDS-218222 [DBID]
C05796 [DBID]
C06099 [DBID]
c0685 [DBID]
CHEBI:15382 [DBID]
HSDB 4186 [DBID]
More...

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

Density: 0.8±0.1 g/cm3
Boiling Point: 175.4±20.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.5±0.8 kJ/mol
Flash Point: 42.8±0.0 °C
Index of Refraction: 1.468
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1306.66
ACD/KOC (pH 5.5): 5917.62
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1306.66
ACD/KOC (pH 7.4): 5917.62
Polar Surface Area: 0 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 163.3±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) =  4.83
    Log Kow (Exper. database match) =  4.57
       Exper. Ref:  Li,J & Perdue,EM (1995)
    Log Kow (Exper. database match) =  4.38
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  178 deg C
    VP  (exp database):  1.44E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.581
       log Kow used: 4.38 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  13.8 mg/L (25 deg C)
        Exper. Ref:  MASSALDI,HA & KING,CJ (1973)
     Water Sol (Exper. database match) =  13.8 mg/L (25 deg C)
        Exper. Ref:  MASSALDI,HA & KING,CJ (1973)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.388 mg/L
    Wat Sol (Exper. database match) =  13.80
       Exper. Ref:  MASSALDI,HA & KING,CJ (1973)
    Wat Sol (Exper. database match) =  13.80
       Exper. Ref:  MASSALDI,HA & KING,CJ (1973)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-001  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.19E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.674E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (exp database)
  Log Kaw used:  0.021  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8981  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3978
   Biowin6 (MITI Non-Linear Model):   0.3312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1358
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5696
     BioHC Half-Life (days)     :   3.7120

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  192 Pa (1.44 mm Hg)
  Log Koa (Koawin est  ): 4.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-008 
       Octanol/air (Koa) model:  5.61E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-007 
       Mackay model           :  1.25E-006 
       Octanol/air (Koa) model:  4.49E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.2177 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.07E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 2.673 (BCF = 470.5)
       log Kow used: 4.38 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0319 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.212  hours
    Half-Life from Model Lake :      111.1  hours   (4.629 days)

 Removal In Wastewater Treatment:
    Total removal:              94.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    31.45  percent
    Total to Air:               62.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0967          0.334        1000       
   Water     20.5            360          1000       
   Soil      73.4            720          1000       
   Sediment  6               3.24e+003    0          
     Persistence Time: 300 hr




                    

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