ChemSpider 2D Image | N'-[2-(4-Chloro-2-methylphenoxy)acetoxy]-4-pyridinecarboximidamide | C15H14ClN3O3

N'-[2-(4-Chloro-2-methylphenoxy)acetoxy]-4-pyridinecarboximidamide

  • Molecular FormulaC15H14ClN3O3
  • Average mass319.743 Da
  • Monoisotopic mass319.072357 Da
  • ChemSpider ID2144516

More details:

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

4-Pyridinecarboximidamide, N'-[[2-(4-chloro-2-methylphenoxy)acetyl]oxy]- [ACD/Index Name]
N'-[2-(4-Chlor-2-methylphenoxy)acetoxy]-4-pyridincarboximidamid [German] [ACD/IUPAC Name]
N'-[2-(4-Chloro-2-methylphenoxy)acetoxy]-4-pyridinecarboximidamide [ACD/IUPAC Name]
N'-[2-(4-Chloro-2-méthylphénoxy)acétoxy]-4-pyridinecarboximidamide [French] [ACD/IUPAC Name]
N'-[2-(4-Chloro-2-methylphenoxy)acetoxy]pyridine-4-carboximidamide
(Z)-[AMINO(PYRIDIN-4-YL)METHYLIDENE]AMINO 2-(4-CHLORO-2-METHYLPHENOXY)ACETATE
[[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate
380877-97-4 [RN]
N'-(2-(4-chloro-2-methylphenoxy)acetoxy)isonicotinimidamide
N'-{[2-(4-chloro-2-methylphenoxy)acetyl]oxy}-4-pyridinecarboximidamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01189971 [DBID]
BIM-0033960.P001 [DBID]
CBMicro_033933 [DBID]
ZINC04192140 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 495.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.3±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 82.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 49.70
    ACD/KOC (pH 5.5): 566.95
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.63
    ACD/KOC (pH 7.4): 577.58
    Polar Surface Area: 87 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 242.0±7.0 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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-008  (Modified Grain method)
    Subcooled liquid VP: 2.18E-006 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):  383.9
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2437.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.351E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -11.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4449
   Biowin2 (Non-Linear Model)     :   0.0863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9388  (months      )
   Biowin4 (Primary Survey Model) :   3.2109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0772
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2391
 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):  0.000291 Pa (2.18E-006 mm Hg)
  Log Koa (Koawin est  ): 13.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  3.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4140 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.863E+004
      Log Koc:  4.270 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.290E+001  L/mol-sec
  Kb Half-Life at pH 8:       8.408  hours  
  Kb Half-Life at pH 7:       3.503  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.552 (BCF = 3.566)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.334E+010  hours   (5.557E+008 days)
    Half-Life from Model Lake : 1.455E+011  hours   (6.062E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       9.99e-007       8.17         1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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