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ChemSpider 2D Image | Melissic acid | C30H60O2

Melissic acid

  • Molecular FormulaC30H60O2
  • Average mass452.796 Da
  • Monoisotopic mass452.459320 Da
  • ChemSpider ID10039

More details:






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

208-042-3 [EINECS]
506-50-3 [RN]
Acide triacontanoïque [French] [ACD/IUPAC Name]
HLT2OTQ105
Melissic acid [Wiki]
MFCD00002813
Triacontanoic acid [ACD/Index Name] [ACD/IUPAC Name]
Triacontansäure [German] [ACD/IUPAC Name]
1-triacontanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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10933_FLUKA [DBID]
134805_ALDRICH [DBID]
63640_FLUKA [DBID]
A3631_SIGMA [DBID]
AIDS017615 [DBID]
AIDS-017615 [DBID]
C06425 [DBID]
CHEBI:28822 [DBID]
CHEBI:31003 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 441.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 196.9±13.3 °C
Index of Refraction: 1.462
Molar Refractivity: 142.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 1
ACD/LogP: 14.59
ACD/LogD (pH 5.5): 11.92
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.13
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 505380.56
Polar Surface Area: 37 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 518.4±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) =  13.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-009  (Modified Grain method)
    MP  (exp database):  93.6 deg C
    Subcooled liquid VP: 7.91E-009 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):  5.409e-009
       log Kow used: 13.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5281e-007 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-003  atm-m3/mole
   Group Method:   4.66E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.895E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.84  (KowWin est)
  Log Kaw used:  -1.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7131
   Biowin2 (Non-Linear Model)     :   0.2820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8615  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8491  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9302
   Biowin6 (MITI Non-Linear Model):   0.9330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3533
 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):  1.05E-006 Pa (7.91E-009 mm Hg)
  Log Koa (Koawin est  ): 15.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84 
       Octanol/air (Koa) model:  272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4370 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.809E+007
      Log Koc:  7.257 

 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: 13.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.00466 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.439  hours
    Half-Life from Model Lake :        205  hours   (8.543 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       0.178           6.51         1000       
   Water     3.6             360          1000       
   Soil      30.7            720          1000       
   Sediment  65.5            3.24e+003    0          
     Persistence Time: 1.31e+003 hr




                    

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