ChemSpider 2D Image | N-(5-Chloro-2-hydroxyphenyl)dodecanamide | C18H28ClNO2

N-(5-Chloro-2-hydroxyphenyl)dodecanamide

  • Molecular FormulaC18H28ClNO2
  • Average mass325.873 Da
  • Monoisotopic mass325.180847 Da
  • ChemSpider ID467240

More details:

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

Dodecanamide, N-(5-chloro-2-hydroxyphenyl)- [ACD/Index Name]
N-(5-Chlor-2-hydroxyphenyl)dodecanamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-hydroxyphenyl)dodecanamide [ACD/IUPAC Name]
N-(5-Chloro-2-hydroxyphényl)dodécanamide [French] [ACD/IUPAC Name]
72298-74-9 [RN]
AC1LBIMF
AGN-PC-0JSIX5
CHEMBL297475
Dodecanoic acid (5-chloro-2-hydroxy-phenyl)-amide
GQRPODLWAGLXQK-UHFFFAOYSA-N
More...

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

AG-205/07446033 [DBID]
ZINC02147698 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 240.1±25.9 °C
Index of Refraction: 1.541
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 7.37
ACD/BCF (pH 5.5): 235399.58
ACD/KOC (pH 5.5): 243597.84
ACD/LogD (pH 7.4): 7.36
ACD/BCF (pH 7.4): 229912.58
ACD/KOC (pH 7.4): 237919.77
Polar Surface Area: 49 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 298.0±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-010  (Modified Grain method)
    Subcooled liquid VP: 1.66E-008 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):  0.04605
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4422 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.142E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -9.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8444
   Biowin2 (Non-Linear Model)     :   0.8593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4589
   Biowin6 (MITI Non-Linear Model):   0.2588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4770
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.21E-006 Pa (1.66E-008 mm Hg)
  Log Koa (Koawin est  ): 15.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  1.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7026 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.87E+004
      Log Koc:  4.687 

 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 = 2.555 (BCF = 358.7)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+008  hours   (5.444E+006 days)
    Half-Life from Model Lake : 1.425E+009  hours   (5.938E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.00218         11.3         1000       
   Water     2.77            900          1000       
   Soil      46              1.8e+003     1000       
   Sediment  51.2            8.1e+003     0          
     Persistence Time: 3.55e+003 hr

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