ChemSpider 2D Image | 1-Dotriacontanol | C32H66O

1-Dotriacontanol

  • Molecular FormulaC32H66O
  • Average mass466.866 Da
  • Monoisotopic mass466.511353 Da
  • ChemSpider ID86761

More details:






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

1-Dotriacontanol [ACD/Index Name] [ACD/IUPAC Name]
1-Dotriacontanol [German] [ACD/IUPAC Name]
1-Dotriacontanol [French] [ACD/IUPAC Name]
dotriacontan-1-ol
1-Hydroxytriacontane
1-Triacontanol [ACD/Index Name] [ACD/IUPAC Name]
593-50-0 [RN]
6624-79-9 [RN]
79554-32-8 [RN]
C30-50 ALCOHOLS
More...

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

237809_ALDRICH [DBID]
AI3-20480 [DBID]
C08392 [DBID]
CHEBI:28409 [DBID]
LMFA05000006 [DBID]
NSC 402492 [DBID]
NSC 405588 [DBID]
NSC402492 [DBID]
NSC405588 [DBID]
NSC53834 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 457.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±6.0 kJ/mol
Flash Point: 123.7±6.0 °C
Index of Refraction: 1.460
Molar Refractivity: 151.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 1
ACD/LogP: 15.75
ACD/LogD (pH 5.5): 13.79
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 13.79
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 20 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 554.3±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) =  14.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-013  (Modified Grain method)
    Subcooled liquid VP: 5.58E-011 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):  1.303e-009
       log Kow used: 14.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6688e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-002  atm-m3/mole
   Group Method:   1.54E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.286E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  14.59  (KowWin est)
  Log Kaw used:  0.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7924
   Biowin2 (Non-Linear Model)     :   0.3408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0166
   Biowin6 (MITI Non-Linear Model):   0.9672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3772
 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):  7.44E-009 Pa (5.58E-011 mm Hg)
  Log Koa (Koawin est  ): 14.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  403 
       Octanol/air (Koa) model:  83.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4554 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.788E+007
      Log Koc:  7.832 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 14.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.0278 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.25  hours
    Half-Life from Model Lake :      205.7  hours   (8.572 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0615          5.52         1000       
   Water     1.83            900          1000       
   Soil      30.7            1.8e+003     1000       
   Sediment  67.4            8.1e+003     0          
     Persistence Time: 3.28e+003 hr




                    

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