ChemSpider 2D Image | 2-Chloro-N-[1-(3,4-dipropoxyphenyl)ethyl]acetamide | C16H24ClNO3

2-Chloro-N-[1-(3,4-dipropoxyphenyl)ethyl]acetamide

  • Molecular FormulaC16H24ClNO3
  • Average mass313.820 Da
  • Monoisotopic mass313.144470 Da
  • ChemSpider ID4143184

More details:

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

2-Chlor-N-[1-(3,4-dipropoxyphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-[1-(3,4-dipropoxyphenyl)ethyl]acetamide [ACD/IUPAC Name]
2-Chloro-N-[1-(3,4-dipropoxyphényl)éthyl]acétamide [French] [ACD/IUPAC Name]
851879-13-5 [RN]
Acetamide, 2-chloro-N-[1-(3,4-dipropoxyphenyl)ethyl]- [ACD/Index Name]
2-Chloro-N-[1-(1-methyl-1H-benzimidazol-2-yl)-ethyl]acetamide
MFCD06655267 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 469.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.8±28.7 °C
Index of Refraction: 1.506
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.99
ACD/KOC (pH 5.5): 1096.63
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.99
ACD/KOC (pH 7.4): 1096.63
Polar Surface Area: 48 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 287.4±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-008  (Modified Grain method)
    Subcooled liquid VP: 5.85E-007 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):  8.27
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.741E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -9.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9607
   Biowin2 (Non-Linear Model)     :   0.9799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1620  (months      )
   Biowin4 (Primary Survey Model) :   3.6540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5599
   Biowin6 (MITI Non-Linear Model):   0.3072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2476
 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):  7.8E-005 Pa (5.85E-007 mm Hg)
  Log Koa (Koawin est  ): 13.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  2.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.581 
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9062 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6042
      Log Koc:  3.781 

 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 = 2.087 (BCF = 122.1)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.027E+008  hours   (4.279E+006 days)
    Half-Life from Model Lake :  1.12E+009  hours   (4.668E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.000138        3.25         1000       
   Water     9.01            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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