ChemSpider 2D Image | 3,7-NONADIEN-2-OL,2,4,8-TRIMETHYL- | C12H22O

3,7-NONADIEN-2-OL,2,4,8-TRIMETHYL-

  • Molecular FormulaC12H22O
  • Average mass182.303 Da
  • Monoisotopic mass182.167068 Da
  • ChemSpider ID10725082

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-2,4,8-Trimethyl-3,7-nonadien-2-ol [German] [ACD/IUPAC Name]
(3E)-2,4,8-Trimethyl-3,7-nonadien-2-ol [ACD/IUPAC Name]
(3E)-2,4,8-Triméthyl-3,7-nonadién-2-ol [French] [ACD/IUPAC Name]
2,4,8-TRIMETHYL-3,7-NONADIEN-2-OL, (3E)-
3,7-Nonadien-2-ol, 2,4,8-trimethyl-, (3E)- [ACD/Index Name]
3,7-NONADIEN-2-OL,2,4,8-TRIMETHYL-
479547-57-4 [RN]
(3E)-2,4,8-trimethylnona-3,7-dien-2-ol
2,4,8-Trimethyl-3,7-nonadien-2-ol [ACD/IUPAC Name]
trans- and cis-2,4,8-Trimethyl-3,7-nona-dien-2-ol
More...

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

VW0Z15U0F5 [DBID]
UNII:VW0Z15U0F5 [DBID]
UNII-VW0Z15U0F5 [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: 253.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.0±6.0 kJ/mol
Flash Point: 90.4±15.0 °C
Index of Refraction: 1.471
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 649.65
ACD/KOC (pH 5.5): 3588.56
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 649.65
ACD/KOC (pH 7.4): 3588.56
Polar Surface Area: 20 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 211.0±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00489  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  34.06
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  248.38 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 :   1.04E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.444E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -2.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4768
   Biowin2 (Non-Linear Model)     :   0.2136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5842  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3507
   Biowin6 (MITI Non-Linear Model):   0.2100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0089
 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):  0.624 Pa (0.00468 mm Hg)
  Log Koa (Koawin est  ): 6.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E-006 
       Octanol/air (Koa) model:  1.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000174 
       Mackay model           :  0.000384 
       Octanol/air (Koa) model:  0.000101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.6792 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Fraction sorbed to airborne particulates (phi): 0.000279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.2
      Log Koc:  2.194 

 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 = 2.643 (BCF = 439.2)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000104 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.979  hours
    Half-Life from Model Lake :      211.2  hours   (8.799 days)

 Removal In Wastewater Treatment:
    Total removal:              49.28  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    46.25  percent
    Total to Air:                2.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0232          0.396        1000       
   Water     12.4            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  6.43            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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