ChemSpider 2D Image | Lauroyl chloride | C12H23ClO

Lauroyl chloride

  • Molecular FormulaC12H23ClO
  • Average mass218.763 Da
  • Monoisotopic mass218.143738 Da
  • ChemSpider ID7874

More details:

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

112-16-3 [RN]
203-941-7 [EINECS]
Chlorure de dodécanoyle [French] [ACD/IUPAC Name]
Dodecanoyl chloride [ACD/Index Name] [ACD/IUPAC Name]
Dodecanoylchlorid [German] [ACD/IUPAC Name]
Lauroyl chloride
n-Dodecanoyl chloride
[112-16-3] [RN]
1,3-dimethyl-1-methylazourea
112160-39-1 [RN]
More...

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

9LHL10777I [DBID]
MFCD00000740 [DBID]
156930_ALDRICH [DBID]
AI3-52409 [DBID]
HSDB 5567 [DBID]
UNII:9LHL10777I [DBID]
UNII-9LHL10777I [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: 266.6±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 122.0±7.4 °C
Index of Refraction: 1.445
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 15150.02
ACD/KOC (pH 5.5): 34192.23
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 15150.02
ACD/KOC (pH 7.4): 34192.23
Polar Surface Area: 17 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 235.1±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0173  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -17 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.656
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6474 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 :   1.13E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.805E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -0.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7518
   Biowin2 (Non-Linear Model)     :   0.8514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0141  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8012  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5559
   Biowin6 (MITI Non-Linear Model):   0.6282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6987
 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):  2.35 Pa (0.0176 mm Hg)
  Log Koa (Koawin est  ): 4.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-006 
       Octanol/air (Koa) model:  1.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-005 
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  1.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7648 E-12 cm3/molecule-sec
      Half-Life =     0.678 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1055
      Log Koc:  3.023 

 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 = 1.718 (BCF = 52.23)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.0113 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.586  hours
    Half-Life from Model Lake :      141.3  hours   (5.888 days)

 Removal In Wastewater Treatment:
    Total removal:              87.37  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    36.91  percent
    Total to Air:               50.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.61            16.3         1000       
   Water     16              360          1000       
   Soil      76.1            720          1000       
   Sediment  5.35            3.24e+003    0          
     Persistence Time: 387 hr

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