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Search term: UNRFDARCMOHDBJ-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | palmitone | C31H62O

palmitone

  • Molecular FormulaC31H62O
  • Average mass450.823 Da
  • Monoisotopic mass450.480072 Da
  • ChemSpider ID85480

More details:

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

16-Hentriacontanon [German] [ACD/IUPAC Name]
16-Hentriacontanone [ACD/Index Name] [ACD/IUPAC Name]
16-Hentriacontanone [French] [ACD/Index Name] [ACD/IUPAC Name]
16-Héntriacontanone [French] [ACD/IUPAC Name]
16-Untriacontanone
207-952-8 [EINECS]
502-73-8 [RN]
hentriacontan-16-one
palmitone
Pentadecyl ketone
More...

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

GR7I8IC3NO [DBID]
AI3-22025 [DBID]
C08379 [DBID]
CHEBI:5658 [DBID]
NSC 953 [DBID]
NSC953 [DBID]
UNII:GR7I8IC3NO [DBID]
UNII-GR7I8IC3NO [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: 499.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 35.6±15.4 °C
Index of Refraction: 1.455
Molar Refractivity: 145.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 1
ACD/LogP: 14.72
ACD/LogD (pH 5.5): 13.96
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 13.96
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 17 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 537.4±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) =  13.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-009  (Modified Grain method)
    Subcooled liquid VP: 1.99E-007 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):  4.221e-009
       log Kow used: 13.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5084e-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 :   1.38E-001  atm-m3/mole
   Group Method:   6.29E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.973E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.52  (KowWin est)
  Log Kaw used:  0.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7566
   Biowin2 (Non-Linear Model)     :   0.4604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7771  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8731
   Biowin6 (MITI Non-Linear Model):   0.9175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3773
 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):  2.65E-005 Pa (1.99E-007 mm Hg)
  Log Koa (Koawin est  ): 12.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  1.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4033 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.04E+007
      Log Koc:  7.781 

 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: 13.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.629 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.169  hours
    Half-Life from Model Lake :      201.7  hours   (8.404 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       0.164           5.78         1000       
   Water     3.61            360          1000       
   Soil      30.4            720          1000       
   Sediment  65.8            3.24e+003    0          
     Persistence Time: 1.31e+003 hr

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