ChemSpider 2D Image | ISOBUTYLLINALOOL | C13H24O

ISOBUTYLLINALOOL

  • Molecular FormulaC13H24O
  • Average mass196.329 Da
  • Monoisotopic mass196.182709 Da
  • ChemSpider ID4939426
  • Double-bond stereo - Double-bond stereo


More details:






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

(6E)-3,7,9-Trimethyl-1,6-decadien-3-ol [ACD/IUPAC Name]
(6E)-3,7,9-Trimethyl-1,6-decadien-3-ol [German] [ACD/IUPAC Name]
(6E)-3,7,9-Triméthyl-1,6-décadién-3-ol [French] [ACD/IUPAC Name]
1,6-Decadien-3-ol, 3,7,9-trimethyl-, (6E)- [ACD/Index Name]
3,7,9-Trimethyldeca-1,6-dien-3-ol
56105-46-5 [RN]
ISOBUTYLLINALOOL
(6E)-3,7,9-TRIMETHYLDECA-1,6-DIEN-3-OL
1,6-Decadien-3-ol, 3,7,9-trimethyl- [ACD/Index Name]
3,7,9-Trimethyl-1,6-decadien-3-ol [ACD/IUPAC Name]
More...

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

8ZP1W03TK9 [DBID]
UNII:8ZP1W03TK9 [DBID]
AI3-36180 [DBID]
BRN 1760968 [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: 275.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.7±6.0 kJ/mol
Flash Point: 98.2±15.0 °C
Index of Refraction: 1.464
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 898.50
ACD/KOC (pH 5.5): 4526.16
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 898.50
ACD/KOC (pH 7.4): 4526.16
Polar Surface Area: 20 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 229.6±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00353  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.21
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.047 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 :   9.89E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.469E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -2.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4701
   Biowin2 (Non-Linear Model)     :   0.1821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3196
   Biowin6 (MITI Non-Linear Model):   0.2038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1984
 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):  0.456 Pa (0.00342 mm Hg)
  Log Koa (Koawin est  ): 7.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-006 
       Octanol/air (Koa) model:  3.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000238 
       Mackay model           :  0.000526 
       Octanol/air (Koa) model:  0.000292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.3767 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Fraction sorbed to airborne particulates (phi): 0.000382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  310.3
      Log Koc:  2.492 

 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 = 2.981 (BCF = 958.2)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.725  hours
    Half-Life from Model Lake :      223.6  hours   (9.316 days)

 Removal In Wastewater Treatment:
    Total removal:              70.20  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.28  percent
    Total to Air:                1.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0252          0.488        1000       
   Water     10.9            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  15.4            8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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