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ChemSpider 2D Image | N-(4-Methoxyphenyl) chloroacetamide | C9H10ClNO2

N-(4-Methoxyphenyl) chloroacetamide

  • Molecular FormulaC9H10ClNO2
  • Average mass199.634 Da
  • Monoisotopic mass199.040009 Da
  • ChemSpider ID28879

More details:






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

22303-36-2 [RN]
2-Chlor-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-chloro-N-(4-methoxyphenyl)acetamide|2-CHLORO-N-(4-METHOXY-PHENYL)-ACETAMIDE
2-chloro-N-(4-methoxyphenyl)acetamide|2-CHLORO-PARA-ACETANISIDIDE
2-Chloro-N-(4-methoxyphenyl)ethanamide
Acetamide, 2-chloro-N-(4-methoxyphenyl)- [ACD/Index Name]
N-(4-Methoxyphenyl) chloroacetamide
[22303-36-2]
More...

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

MFCD00018907 [DBID]
AI3-23554 [DBID]
BRN 0779019 [DBID]
NSC 8373 [DBID]
NSC8373 [DBID]
ZINC00166524 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 378.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.7±23.7 °C
Index of Refraction: 1.573
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.86
ACD/KOC (pH 5.5): 179.09
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.86
ACD/KOC (pH 7.4): 179.09
Polar Surface Area: 38 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 157.9±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-006  (Modified Grain method)
    Subcooled liquid VP: 7.36E-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):  1377
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  519.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.299E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -8.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8832
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4725  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5239
   Biowin6 (MITI Non-Linear Model):   0.3233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0037
 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):  0.00981 Pa (7.36E-005 mm Hg)
  Log Koa (Koawin est  ): 10.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000306 
       Octanol/air (Koa) model:  0.00268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  0.177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3449 E-12 cm3/molecule-sec
      Half-Life =     0.866 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.41
      Log Koc:  1.719 

 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 = 0.656 (BCF = 4.528)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.413E+006  hours   (2.672E+005 days)
    Half-Life from Model Lake : 6.996E+007  hours   (2.915E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.00137         20.8         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr




                    

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