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ChemSpider 2D Image | 2-(4-Chlorophenoxy)-N-(2-methoxy-5-nitrophenyl)acetamide | C15H13ClN2O5

2-(4-Chlorophenoxy)-N-(2-methoxy-5-nitrophenyl)acetamide

  • Molecular FormulaC15H13ClN2O5
  • Average mass336.727 Da
  • Monoisotopic mass336.051300 Da
  • ChemSpider ID587812

More details:

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

2-(4-Chlorophenoxy)-N-(2-methoxy-5-nitrophenyl)acetamide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-N-(2-méthoxy-5-nitrophényl)acétamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-N-(2-methoxy-5-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(4-chlorophenoxy)-N-(2-methoxy-5-nitrophenyl)- [ACD/Index Name]
2-(4-Chloro-phenoxy)-N-(2-methoxy-5-nitro-phenyl)-acetamide
2-(4-chlorophenoxy)-N-{5-nitro-2-methoxyphenyl}acetamide
315249-36-6 [RN]
AC1LDTGE
AGN-PC-0JURTS
AKOS000380929
More...

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

AN-329/40543444 [DBID]
EU-0004027 [DBID]
ZINC00037712 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 541.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.4±30.1 °C
    Index of Refraction: 1.630
    Molar Refractivity: 84.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 310.29
    ACD/KOC (pH 5.5): 2114.51
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 310.27
    ACD/KOC (pH 7.4): 2114.40
    Polar Surface Area: 93 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 238.7±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-010  (Modified Grain method)
    Subcooled liquid VP: 2.72E-008 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):  2.954
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.110E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -11.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5737
   Biowin2 (Non-Linear Model)     :   0.7091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9084  (months      )
   Biowin4 (Primary Survey Model) :   3.4479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1534
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7137
 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):  3.63E-006 Pa (2.72E-008 mm Hg)
  Log Koa (Koawin est  ): 15.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  622 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7871 E-12 cm3/molecule-sec
      Half-Life =     0.836 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  914.3
      Log Koc:  2.961 

 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 = 2.015 (BCF = 103.6)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.286E+010  hours   (1.369E+009 days)
    Half-Life from Model Lake : 3.584E+011  hours   (1.493E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       7.35e-006       20.1         1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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