ChemSpider 2D Image | Palmitoyl chloride | C16H31ClO

Palmitoyl chloride

  • Molecular FormulaC16H31ClO
  • Average mass274.870 Da
  • Monoisotopic mass274.206329 Da
  • ChemSpider ID7914

More details:






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

112-67-4 [RN]
203-996-7 [EINECS]
Chlorure d'hexadécanoyle [French] [ACD/IUPAC Name]
Hexadecanoyl chloride [ACD/Index Name] [ACD/IUPAC Name]
Hexadecanoylchlorid [German] [ACD/IUPAC Name]
MFCD00000742 [MDL number]
PALMITIC ACID CHLORIDE
Palmitoyl chloride
95%
98%
More...

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

7642R2JOSB [DBID]
76150_FLUKA [DBID]
76152_FLUKA [DBID]
AI3-52614 [DBID]
HSDB 5573 [DBID]
NSC 9854 [DBID]
NSC9854 [DBID]
P78_ALDRICH [DBID]
UNII:7642R2JOSB [DBID]
UNII-7642R2JOSB [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 323.5±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 155.5±8.0 °C
Index of Refraction: 1.451
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.90
ACD/LogD (pH 5.5): 7.69
ACD/BCF (pH 5.5): 411716.06
ACD/KOC (pH 5.5): 363497.63
ACD/LogD (pH 7.4): 7.69
ACD/BCF (pH 7.4): 411716.06
ACD/KOC (pH 7.4): 363497.63
Polar Surface Area: 17 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 301.1±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000901  (Modified Grain method)
    MP  (exp database):  12 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05829
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041523 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.591E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  0.157  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7251
   Biowin2 (Non-Linear Model)     :   0.7209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8901  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5866
   Biowin6 (MITI Non-Linear Model):   0.6508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8026
 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):  0.12 Pa (0.000901 mm Hg)
  Log Koa (Koawin est  ): 6.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-005 
       Octanol/air (Koa) model:  4.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000901 
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  3.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4170 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.221E+004
      Log Koc:  4.087 

 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 = 2.731 (BCF = 537.7)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.0351 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.719  hours
    Half-Life from Model Lake :      157.8  hours   (6.574 days)

 Removal In Wastewater Treatment:
    Total removal:              94.65  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    85.75  percent
    Total to Air:                8.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.574           12           1000       
   Water     5.2             360          1000       
   Soil      35              720          1000       
   Sediment  59.2            3.24e+003    0          
     Persistence Time: 984 hr




                    

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