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ChemSpider 2D Image | 16-Phenylhexadecanoic acid | C22H36O2

16-Phenylhexadecanoic acid

  • Molecular FormulaC22H36O2
  • Average mass332.520 Da
  • Monoisotopic mass332.271515 Da
  • ChemSpider ID2018788

More details:






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

16-Phenylhexadecanoic acid [ACD/IUPAC Name]
16-Phenylhexadecansäure [German] [ACD/IUPAC Name]
19629-78-8 [RN]
Acide 16-phénylhexadécanoïque [French] [ACD/IUPAC Name]
Benzenehexadecanoic acid [ACD/Index Name]
16-phenylhexadecanecarboxylic acid
16-Phenyl-hexadecanecarboxylic acid
16-phenylhexadecanecarboxylicacid
16-PHENYLHEXADECANOIC ACID|16-PHENYLHEXADECANOIC ACID
16-PHENYLHEXADECANOICACID
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 467.4±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 364.0±15.2 °C
Index of Refraction: 1.499
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.55
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 24962.21
ACD/KOC (pH 5.5): 29032.69
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 400.46
ACD/KOC (pH 7.4): 465.76
Polar Surface Area: 37 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 348.0±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) =  8.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-008  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  0.0007724
       log Kow used: 8.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00047563 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 :   2.33E-006  atm-m3/mole
   Group Method:   7.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.67  (KowWin est)
  Log Kaw used:  -4.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8447
   Biowin2 (Non-Linear Model)     :   0.7869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7761  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5812
   Biowin6 (MITI Non-Linear Model):   0.6340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0060
 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):  9.77E-005 Pa (7.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  1.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.526 
       Mackay model           :  0.711 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7451 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.38E+005
      Log Koc:  5.140 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1383  hours   (57.63 days)
    Half-Life from Model Lake : 1.524E+004  hours   (635 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.256           9.97         1000       
   Water     3.6             360          1000       
   Soil      30.8            720          1000       
   Sediment  65.3            3.24e+003    0          
     Persistence Time: 1.32e+003 hr




                    

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