ChemSpider 2D Image | (3S,5E)-3,7-Dimethyl-1,5,7-octatrien-3-ol | C10H16O

(3S,5E)-3,7-Dimethyl-1,5,7-octatrien-3-ol

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID4475861

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S,5E)-3,7-Dimethyl-1,5,7-octatrien-3-ol [ACD/IUPAC Name]
(3S,5E)-3,7-Dimethyl-1,5,7-octatrien-3-ol [German] [ACD/IUPAC Name]
(3S,5E)-3,7-Diméthyl-1,5,7-octatrién-3-ol [French] [ACD/IUPAC Name]
1,5,7-Octatrien-3-ol, 3,7-dimethyl-, (3S,5E)- [ACD/Index Name]
249-975-6 [EINECS]
29957-43-5 [RN]
3,7-Dimethyl-1,5,7-octatrien-3-ol [ACD/IUPAC Name]
3,7-Dimethylocta-1,5,7-trien-3-ol
UNII-178N3EI4PV

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

Density: 0.9±0.1 g/cm3
Boiling Point: 228.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.1±6.0 kJ/mol
Flash Point: 89.0±15.0 °C
Index of Refraction: 1.475
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.79
ACD/KOC (pH 5.5): 554.22
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.79
ACD/KOC (pH 7.4): 554.22
Polar Surface Area: 20 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 174.8±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0631  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  406.5
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  724.27 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 :   2.57E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.109E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -2.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4911
   Biowin2 (Non-Linear Model)     :   0.2939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4204
   Biowin6 (MITI Non-Linear Model):   0.3095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1460
 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):  7.57 Pa (0.0568 mm Hg)
  Log Koa (Koawin est  ): 6.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E-007 
       Octanol/air (Koa) model:  4.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-005 
       Mackay model           :  3.17E-005 
       Octanol/air (Koa) model:  3.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.6420 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.174999 E-17 cm3/molecule-sec
      Half-Life =     0.063 Days (at 7E11 mol/cm3)
      Half-Life =      1.513 Hrs
   Fraction sorbed to airborne particulates (phi): 2.3E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.32
      Log Koc:  1.751 

 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 = 1.799 (BCF = 62.89)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.37  hours   (1.224 days)
    Half-Life from Model Lake :      423.8  hours   (17.66 days)

 Removal In Wastewater Treatment:
    Total removal:               9.57  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.13  percent
    Total to Air:                1.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.041           0.75         1000       
   Water     17.2            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.679           8.1e+003     0          
     Persistence Time: 995 hr

Click to predict properties on the Chemicalize site


Advertisement