ChemSpider 2D Image | MFCD00027254 | C17H36O

MFCD00027254

  • Molecular FormulaC17H36O
  • Average mass256.467 Da
  • Monoisotopic mass256.276611 Da
  • ChemSpider ID196400

More details:

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

(3-ETHYLAMYL)(3-ETHYL-N-HEPTYL)CARBINOL
123-24-0 [RN]
3,9-Diethyl-6-hydroxytridecane
3,9-Diethyl-6-tridecanol [ACD/IUPAC Name]
3,9-Diethyl-6-tridecanol [German] [ACD/IUPAC Name]
3,9-Diéthyl-6-tridécanol [French] [ACD/IUPAC Name]
6-Tridecanol, 3,9-diethyl- [ACD/Index Name]
MFCD00027254
"3,9-DIETHYLTRIDECAN-6-OL"
1449-09-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC15724 [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: 307.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.6±6.0 kJ/mol
Flash Point: 137.2±9.1 °C
Index of Refraction: 1.447
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 39567.68
ACD/KOC (pH 5.5): 67976.66
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39567.68
ACD/KOC (pH 7.4): 67976.66
Polar Surface Area: 20 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 307.8±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) =  7.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-005  (Modified Grain method)
    Subcooled liquid VP: 4.85E-005 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):  0.07342
       log Kow used: 7.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10439 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-004  atm-m3/mole
   Group Method:   2.08E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.783E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (KowWin est)
  Log Kaw used:  -1.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8926
   Biowin2 (Non-Linear Model)     :   0.9112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0907  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8762  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4541
   Biowin6 (MITI Non-Linear Model):   0.5496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0952
 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):  0.00647 Pa (4.85E-005 mm Hg)
  Log Koa (Koawin est  ): 8.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000464 
       Octanol/air (Koa) model:  0.000151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0165 
       Mackay model           :  0.0358 
       Octanol/air (Koa) model:  0.012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3754 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5189
      Log Koc:  3.715 

 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 = 3.303 (BCF = 2011)
       log Kow used: 7.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.000397 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.996  hours
    Half-Life from Model Lake :      177.9  hours   (7.412 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.306           8.18         1000       
   Water     4.16            360          1000       
   Soil      29.6            720          1000       
   Sediment  65.9            3.24e+003    0          
     Persistence Time: 1.18e+003 hr

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