ChemSpider 2D Image | (S)-ipsdienol | C10H16O

(S)-ipsdienol

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID83332

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-2-Methyl-6-methylen-2,7-octadien-4-ol [German] [ACD/IUPAC Name]
(4S)-2-Methyl-6-methylene-2,7-octadien-4-ol [ACD/IUPAC Name]
(4S)-2-Méthyl-6-méthylène-2,7-octadién-4-ol [French] [ACD/IUPAC Name]
(4S)-2-Methyl-6-methyleneocta-2,7-dien-4-ol
(4S)-2-Methyl-6-methylenocta-2,7-dien-4-ol
(4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol
(S)-(+)-Ipsdienol
(s)-2-methyl-6-methylene-2,7-octadien-4-ol
(S)-ipsdienol [Wiki]
2,7-Octadien-4-ol, 2-methyl-6-methylene-, (4S)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

35628-0-3 [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: 233.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.7±6.0 kJ/mol
Flash Point: 92.2±15.0 °C
Index of Refraction: 1.473
Molar Refractivity: 49.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.48
ACD/KOC (pH 5.5): 1080.68
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.48
ACD/KOC (pH 7.4): 1080.68
Polar Surface Area: 20 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 174.9±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0312  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  338
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  810.46 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 :   3.03E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.849E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -2.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8338
   Biowin2 (Non-Linear Model)     :   0.8770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4571
   Biowin6 (MITI Non-Linear Model):   0.4193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2287
 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):  3.79 Pa (0.0284 mm Hg)
  Log Koa (Koawin est  ): 6.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-007 
       Octanol/air (Koa) model:  4.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.86E-005 
       Mackay model           :  6.34E-005 
       Octanol/air (Koa) model:  3.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.8125 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.400002 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.168 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.16
      Log Koc:  1.794 

 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 = 1.871 (BCF = 74.27)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       25.1  hours   (1.046 days)
    Half-Life from Model Lake :      377.3  hours   (15.72 days)

 Removal In Wastewater Treatment:
    Total removal:              11.28  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.64  percent
    Total to Air:                1.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0486          0.417        1000       
   Water     23.5            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.755           3.24e+003    0          
     Persistence Time: 448 hr

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