ChemSpider 2D Image | 1,15-PENTADECANEDIOL | C15H32O2

1,15-PENTADECANEDIOL

  • Molecular FormulaC15H32O2
  • Average mass244.413 Da
  • Monoisotopic mass244.240234 Da
  • ChemSpider ID452728

More details:

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

1,15-Pentadecandiol [German] [ACD/IUPAC Name]
1,15-PENTADECANEDIOL [ACD/Index Name] [ACD/IUPAC Name]
1,15-Pentadécanediol [French] [ACD/IUPAC Name]
14722-40-8 [RN]
pentadecane-1,15-diol
"PENTADECANE-1,15-DIOL"|"PENTADECANE-1,15-DIOL"
[14722-40-8] [RN]
1,15-pentadecanol
MFCD00039633 [MDL number]

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

ZINC04600152 [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: 366.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 70.9±6.0 kJ/mol
Flash Point: 161.4±13.6 °C
Index of Refraction: 1.462
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 614.82
ACD/KOC (pH 5.5): 3449.75
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 614.82
ACD/KOC (pH 7.4): 3449.75
Polar Surface Area: 40 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 271.1±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-007  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  0.9485
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-006  atm-m3/mole
   Group Method:   4.99E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.900E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -3.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9486
   Biowin2 (Non-Linear Model)     :   0.8549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9790  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7540  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0485
   Biowin6 (MITI Non-Linear Model):   0.9805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4915
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000133 Pa (1E-006 mm Hg)
  Log Koa (Koawin est  ): 8.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  0.000175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.448 
       Mackay model           :  0.643 
       Octanol/air (Koa) model:  0.0138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6914 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.5
      Log Koc:  2.059 

 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 = 2.292 (BCF = 196)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      177.6  hours   (7.401 days)
    Half-Life from Model Lake :       2069  hours   (86.2 days)

 Removal In Wastewater Treatment:
    Total removal:              82.66  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.92  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       0.525           9.62         1000       
   Water     15.1            360          1000       
   Soil      59              720          1000       
   Sediment  25.3            3.24e+003    0          
     Persistence Time: 666 hr

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