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ChemSpider 2D Image | 2-CHLORO-2'-METHOXY-5'-METHYLACETANILIDE | C10H12ClNO2

2-CHLORO-2'-METHOXY-5'-METHYLACETANILIDE

  • Molecular FormulaC10H12ClNO2
  • Average mass213.661 Da
  • Monoisotopic mass213.055649 Da
  • ChemSpider ID644082

More details:

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

2-Chlor-N-(2-methoxy-5-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-CHLORO-2'-METHOXY-5'-METHYLACETANILIDE
2-Chloro-N-(2-methoxy-5-methylphenyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(2-méthoxy-5-méthylphényl)acétamide [French] [ACD/IUPAC Name]
85817-61-4 [RN]
Acetamide, 2-chloro-N-(2-methoxy-5-methylphenyl)- [ACD/Index Name]
[85817-61-4] [RN]
2-Chloro-N-(2-methoxy-5-methyl-phenyl)-acetamide
2-Chloro-N-(2-methoxy-5-methylphenyl)acetamide; 3-[(Chloroacetyl)amino]-4-methoxytoluene
3-[(Chloroacetyl)amino]-4-methoxytoluene
More...

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

MFCD00095382 [DBID]
ZINC00163409 [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: 342.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 160.9±25.1 °C
    Index of Refraction: 1.567
    Molar Refractivity: 56.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.48
    ACD/KOC (pH 5.5): 353.26
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.48
    ACD/KOC (pH 7.4): 353.30
    Polar Surface Area: 38 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 174.2±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-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):  1203
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.357E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -8.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9312
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5154
   Biowin6 (MITI Non-Linear Model):   0.2776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2801
 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  ): 9.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00058 
       Octanol/air (Koa) model:  0.00232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0205 
       Mackay model           :  0.0443 
       Octanol/air (Koa) model:  0.157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2706 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.385 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    :  86.66
      Log Koc:  1.938 

 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 = 0.643 (BCF = 4.4)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.027E+006  hours   (2.511E+005 days)
    Half-Life from Model Lake : 6.575E+007  hours   (2.74E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.00153         8.77         1000       
   Water     28.1            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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