ChemSpider 2D Image | N-(p-Anisyl)chloroacetamide | C10H12ClNO2

N-(p-Anisyl)chloroacetamide

  • Molecular FormulaC10H12ClNO2
  • Average mass213.661 Da
  • Monoisotopic mass213.055649 Da
  • ChemSpider ID1795809

More details:

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

2-Chlor-N-(4-methoxybenzyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(4-methoxybenzyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(4-methoxy-benzyl)-acetamide
2-Chloro-N-(4-méthoxybenzyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-chloro-N-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
N-(p-Anisyl)chloroacetamide
[81494-05-5] [RN]
2-chloro-n-(4-methoxybenzyl)acetamide(rs20014299)
2-chloro-N-[(4-methoxyphenyl)methyl]acetamide
2-Chloro-N-[(4-methoxyphenyl)methyl]-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02668858 [DBID]
ZINC03289313 [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: 406.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 199.6±25.9 °C
    Index of Refraction: 1.530
    Molar Refractivity: 55.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.93
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.27
    ACD/KOC (pH 5.5): 171.40
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.27
    ACD/KOC (pH 7.4): 171.40
    Polar Surface Area: 38 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 180.1±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-006  (Modified Grain method)
    Subcooled liquid VP: 3.88E-005 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):  1386
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1172.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.984E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -8.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8765
   Biowin2 (Non-Linear Model)     :   0.9553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4415  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4264
   Biowin6 (MITI Non-Linear Model):   0.2196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0111
 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):  0.00517 Pa (3.88E-005 mm Hg)
  Log Koa (Koawin est  ): 10.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00058 
       Octanol/air (Koa) model:  0.00681 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0205 
       Mackay model           :  0.0443 
       Octanol/air (Koa) model:  0.353 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6239 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434.6
      Log Koc:  2.638 

 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 = 0.588 (BCF = 3.873)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.072E+007  hours   (8.634E+005 days)
    Half-Life from Model Lake : 2.261E+008  hours   (9.419E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000457        7.01         1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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