ChemSpider 2D Image | Carotol | C15H26O

Carotol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID390799
  • defined stereocentres - 3 of 3 defined stereocentres


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(+)-Carotol
(3R,3aS,8aR)-3-Isopropyl-6,8a-dimethyl-2,3,4,5,8,8a-hexahydro-3a(1H)-azulenol [German] [ACD/IUPAC Name]
(3R,3aS,8aR)-3-Isopropyl-6,8a-dimethyl-2,3,4,5,8,8a-hexahydro-3a(1H)-azulenol [ACD/IUPAC Name]
(3R,3aS,8aR)-3-Isopropyl-6,8a-diméthyl-2,3,4,5,8,8a-hexahydro-3a(1H)-azulénol [French] [ACD/IUPAC Name]
(3R,3aS,8aR)-6,8a-dimethyl-3-(propan-2-yl)-2,3,4,5,8,8a-hexahydroazulen-3a(1H)-ol
[3R-(3a,3aa,8aa)]-2,3,4,5,8,8a-Hexahydro-6,8a-dimethyl-3-(1-methylethyl)-3a(1H)-azulenol
3a(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R,3aS,8aR)- [ACD/Index Name]
465-28-1 [RN]
Carotol [Wiki]
NT5C9M36DE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09628 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 295.8±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.1±6.0 kJ/mol
Flash Point: 126.1±16.5 °C
Index of Refraction: 1.511
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1763.72
ACD/KOC (pH 5.5): 7334.86
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1763.72
ACD/KOC (pH 7.4): 7334.86
Polar Surface Area: 20 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 228.3±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000273  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  126 @ 2.5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.507
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-005  atm-m3/mole
   Group Method:   2.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.390E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -2.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2738
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2541
   Biowin6 (MITI Non-Linear Model):   0.1154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9507
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0364 Pa (0.000273 mm Hg)
  Log Koa (Koawin est  ): 7.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-005 
       Octanol/air (Koa) model:  1.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00297 
       Mackay model           :  0.00655 
       Octanol/air (Koa) model:  0.00108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.6739 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.215 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): 0.00476 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1080
      Log Koc:  3.033 

 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 = 3.001 (BCF = 1002)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      298.5  hours   (12.44 days)
    Half-Life from Model Lake :       3381  hours   (140.9 days)

 Removal In Wastewater Treatment:
    Total removal:              70.81  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.13  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.019           0.506        1000       
   Water     13.2            900          1000       
   Soil      66.9            1.8e+003     1000       
   Sediment  19.9            8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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