ChemSpider 2D Image | itomanol | C15H25BrO

itomanol

  • Molecular FormulaC15H25BrO
  • Average mass301.262 Da
  • Monoisotopic mass300.108856 Da
  • ChemSpider ID552315

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,4aR,5R,8aS)-5-Brom-2-isopropyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphthalinol [German] [ACD/IUPAC Name]
(1S,2R,4aR,5R,8aS)-5-Bromo-2-isopropyl-4a,8-diméthyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphtalénol [French] [ACD/IUPAC Name]
(1S,2R,4aR,5R,8aS)-5-Bromo-2-isopropyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphthalenol [ACD/IUPAC Name]
(1S,2R,4aR,5R,8aS)-5-Bromo-2-isopropyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-ol
1-Naphthalenol, 5-bromo-1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethyl)-, (1S,2R,4aR,5R,8aS)- [ACD/Index Name]
itomanol
5-Bromo-2-isopropyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydro-naphthalen-1-ol
rel-(1R,2S,4aS,5S,8aR)-5-bromo-2-isopropyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-ol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 353.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.3±6.0 kJ/mol
Flash Point: 167.5±26.5 °C
Index of Refraction: 1.528
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4300.10
ACD/KOC (pH 5.5): 13881.52
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4300.10
ACD/KOC (pH 7.4): 13881.52
Polar Surface Area: 20 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 247.9±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-006  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  1.938
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.886E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -3.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5327
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2075
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2338
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 8.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.000199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.0157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.9593 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 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): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1958
      Log Koc:  3.292 

 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 = 3.181 (BCF = 1517)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      308.8  hours   (12.87 days)
    Half-Life from Model Lake :       3514  hours   (146.4 days)

 Removal In Wastewater Treatment:
    Total removal:              78.94  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.23  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0169          0.501        1000       
   Water     11.3            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  28.2            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

Click to predict properties on the Chemicalize site


Advertisement