ChemSpider 2D Image | 2-Chloro-N-pentylacetamide | C7H14ClNO

2-Chloro-N-pentylacetamide

  • Molecular FormulaC7H14ClNO
  • Average mass163.645 Da
  • Monoisotopic mass163.076385 Da
  • ChemSpider ID193035

More details:

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

2-Chlor-N-pentylacetamid [German] [ACD/IUPAC Name]
2-Chloro-N-pentylacetamide [ACD/IUPAC Name]
2-Chloro-N-pentylacétamide [French] [ACD/IUPAC Name]
32322-78-4 [RN]
Acetamide, 2-chloro-N-pentyl- [ACD/Index Name]
MFCD00018917 [MDL number]
[32322-78-4] [RN]
2-chloro-N-pentylacetamide|acetamide, 2-chloro-N-pentyl-
Acetamide,2-chloro-N-pentyl-

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

NSC8271 [DBID]
ZINC01586534 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 283.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 124.9±22.6 °C
    Index of Refraction: 1.445
    Molar Refractivity: 43.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.31
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.58
    ACD/KOC (pH 5.5): 259.73
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.58
    ACD/KOC (pH 7.4): 259.73
    Polar Surface Area: 29 Å2
    Polarizability: 17.0±0.5 10-24cm3
    Surface Tension: 31.4±3.0 dyne/cm
    Molar Volume: 161.4±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000318  (Modified Grain method)
    Subcooled liquid VP: 0.00135 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):  1738
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3696.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.940E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -5.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8768
   Biowin2 (Non-Linear Model)     :   0.9667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9085  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9855  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6005
   Biowin6 (MITI Non-Linear Model):   0.5535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0138
 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):  0.18 Pa (0.00135 mm Hg)
  Log Koa (Koawin est  ): 7.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-005 
       Octanol/air (Koa) model:  1.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000602 
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.00126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6186 E-12 cm3/molecule-sec
      Half-Life =     0.732 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  175.6
      Log Koc:  2.245 

 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 = 0.723 (BCF = 5.289)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.784E+004  hours   (1160 days)
    Half-Life from Model Lake : 3.039E+005  hours   (1.266E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.399           17.6         1000       
   Water     26.7            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.0811          3.24e+003    0          
     Persistence Time: 596 hr

    Click to predict properties on the Chemicalize site


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