ChemSpider 2D Image | (1R,3S)-3,6-Dimethyl-1-(2-methyl-1-propen-1-yl)-5-indanol | C15H20O

(1R,3S)-3,6-Dimethyl-1-(2-methyl-1-propen-1-yl)-5-indanol

  • Molecular FormulaC15H20O
  • Average mass216.319 Da
  • Monoisotopic mass216.151413 Da
  • ChemSpider ID9021689

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,3S)-3,6-Dimethyl-1-(2-methyl-1-propen-1-yl)-5-indanol [ACD/IUPAC Name]
(1R,3S)-3,6-Dimethyl-1-(2-methyl-1-propen-1-yl)-5-indanol [German] [ACD/IUPAC Name]
(1R,3S)-3,6-Diméthyl-1-(2-méthyl-1-propén-1-yl)-5-indanol [French] [ACD/IUPAC Name]
1H-Inden-5-ol, 2,3-dihydro-3,6-dimethyl-1-(2-methyl-1-propen-1-yl)-, (1R,3S)- [ACD/Index Name]
Mutisianthol [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 326.9±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 147.2±17.3 °C
Index of Refraction: 1.598
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2829.29
ACD/KOC (pH 5.5): 10287.39
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2827.91
ACD/KOC (pH 7.4): 10282.37
Polar Surface Area: 20 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 205.4±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-006  (Modified Grain method)
    Subcooled liquid VP: 1.29E-005 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):  1.494
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98752 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.297E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -2.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8033
   Biowin2 (Non-Linear Model)     :   0.7417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8811  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2945
   Biowin6 (MITI Non-Linear Model):   0.0708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3889
 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):  0.00172 Pa (1.29E-005 mm Hg)
  Log Koa (Koawin est  ): 7.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  5.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0593 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.00047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 358.8990 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.458 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    55.658749 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     29.649 Min
   Fraction sorbed to airborne particulates (phi): 0.0909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  737.2
      Log Koc:  2.868 

 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 = 3.251 (BCF = 1782)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000138 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.741  hours
    Half-Life from Model Lake :      207.8  hours   (8.657 days)

 Removal In Wastewater Treatment:
    Total removal:              81.75  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    80.14  percent
    Total to Air:                0.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0306          0.292        1000       
   Water     14.8            360          1000       
   Soil      63              720          1000       
   Sediment  22.2            3.24e+003    0          
     Persistence Time: 550 hr

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