ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)pentanamide | C13H18ClNO3

N-(4-Chloro-2,5-dimethoxyphenyl)pentanamide

  • Molecular FormulaC13H18ClNO3
  • Average mass271.740 Da
  • Monoisotopic mass271.097534 Da
  • ChemSpider ID1619202

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

N-(4-Chlor-2,5-dimethoxyphenyl)pentanamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)pentanamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)pentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-(4-chloro-2,5-dimethoxyphenyl)- [ACD/Index Name]
176528-30-6 [RN]
AC1M29AT
AGN-PC-0KCXPJ
AKOS002952733
MCULE-2622630103
MFCD01648131
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12572009 [DBID]
ZINC02745569 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 406.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 199.8±28.7 °C
    Index of Refraction: 1.539
    Molar Refractivity: 72.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 204.74
    ACD/KOC (pH 5.5): 1570.21
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 204.74
    ACD/KOC (pH 7.4): 1570.24
    Polar Surface Area: 48 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 39.0±3.0 dyne/cm
    Molar Volume: 232.0±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-007  (Modified Grain method)
    Subcooled liquid VP: 5.69E-006 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):  70.32
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -8.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0182
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5199  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9191  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5929
   Biowin6 (MITI Non-Linear Model):   0.3965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4474
 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):  0.000759 Pa (5.69E-006 mm Hg)
  Log Koa (Koawin est  ): 11.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00395 
       Octanol/air (Koa) model:  0.106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.125 
       Mackay model           :  0.24 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9017 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  214.2
      Log Koc:  2.331 

 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 = 1.468 (BCF = 29.39)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.581E+007  hours   (1.075E+006 days)
    Half-Life from Model Lake : 2.815E+008  hours   (1.173E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.000345        5.98         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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