ChemSpider 2D Image | Triacontanol | C30H62O

Triacontanol

  • Molecular FormulaC30H62O
  • Average mass438.813 Da
  • Monoisotopic mass438.480072 Da
  • ChemSpider ID62194

More details:



Featured data source



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

1-Hydroxytriacontane
1-Triacontanol [ACD/Index Name] [ACD/IUPAC Name]
1-Triacontanol [German] [ACD/Index Name] [ACD/IUPAC Name]
1-Triacontanol [French] [ACD/Index Name] [ACD/IUPAC Name]
209-794-5 [EINECS]
593-50-0 [RN]
Melissyl alcohol
Miraculan
Myricyl alcohol
n-Triacontanol
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]
T3777_SIGMA [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 443.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±6.0 kJ/mol
Flash Point: 130.1±6.0 °C
Index of Refraction: 1.459
Molar Refractivity: 142.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 1
ACD/LogP: 14.69
ACD/LogD (pH 5.5): 12.91
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.91
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 20 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 521.2±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) =  13.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-011  (Modified Grain method)
    MP  (exp database):  88 deg C
    Subcooled liquid VP: 2.86E-010 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):  1.352e-008
       log Kow used: 13.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3883e-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 :   1.58E-002  atm-m3/mole
   Group Method:   7.73E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.032E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.61  (KowWin est)
  Log Kaw used:  -0.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8058
   Biowin2 (Non-Linear Model)     :   0.4351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0012
   Biowin6 (MITI Non-Linear Model):   0.9656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3253
 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):  3.81E-008 Pa (2.86E-010 mm Hg)
  Log Koa (Koawin est  ): 13.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.7 
       Octanol/air (Koa) model:  15.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6293 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.942 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    :  1.995E+007
      Log Koc:  7.300 

 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: 13.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.0158 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.215  hours
    Half-Life from Model Lake :      199.8  hours   (8.326 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       0.0643          5.88         1000       
   Water     1.83            900          1000       
   Soil      30.8            1.8e+003     1000       
   Sediment  67.3            8.1e+003     0          
     Persistence Time: 3.29e+003 hr




                    

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