ChemSpider 2D Image | (2E,6R,10R)-3,6,10,14-Tetramethyl-2-pentadecen-1-ol | C19H38O

(2E,6R,10R)-3,6,10,14-Tetramethyl-2-pentadecen-1-ol

  • Molecular FormulaC19H38O
  • Average mass282.504 Da
  • Monoisotopic mass282.292267 Da
  • ChemSpider ID5257098

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2E,6R,10R)-3,6,10,14-Tetramethyl-2-pentadecen-1-ol [ACD/IUPAC Name]
(2E,6R,10R)-3,6,10,14-Tetramethyl-2-pentadecen-1-ol [German] [ACD/IUPAC Name]
(2E,6R,10R)-3,6,10,14-Tétraméthyl-2-pentadécén-1-ol [French] [ACD/IUPAC Name]
2-Pentadecen-1-ol, 3,6,10,14-tetramethyl-, (2E,6R,10R)- [ACD/Index Name]

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

SDCCGMLS-0066635.P001 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 334.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.9±6.0 kJ/mol
Flash Point: 150.6±8.9 °C
Index of Refraction: 1.459
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.13
ACD/LogD (pH 5.5): 6.75
ACD/BCF (pH 5.5): 79463.80
ACD/KOC (pH 5.5): 111974.95
ACD/LogD (pH 7.4): 6.75
ACD/BCF (pH 7.4): 79463.80
ACD/KOC (pH 7.4): 111974.95
Polar Surface Area: 20 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 334.2±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) =  7.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-006  (Modified Grain method)
    Subcooled liquid VP: 6.93E-006 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):  0.01035
       log Kow used: 7.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035253 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 :   7.27E-004  atm-m3/mole
   Group Method:   1.90E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.914E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.83  (KowWin est)
  Log Kaw used:  -1.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7718
   Biowin2 (Non-Linear Model)     :   0.5287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3338
   Biowin6 (MITI Non-Linear Model):   0.2821
 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):  0.000924 Pa (6.93E-006 mm Hg)
  Log Koa (Koawin est  ): 9.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00325 
       Octanol/air (Koa) model:  0.000558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.0428 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.4105 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 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): 0.156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.348E+004
      Log Koc:  4.130 

 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 = 2.175 (BCF = 149.7)
       log Kow used: 7.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.000727 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.069  hours
    Half-Life from Model Lake :      174.4  hours   (7.267 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00785         0.502        1000       
   Water     1.94            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement