ChemSpider 2D Image | N-(3-{[(2-Chlorophenoxy)acetyl]amino}propyl)-2-pyrazinecarboxamide | C16H17ClN4O3

N-(3-{[(2-Chlorophenoxy)acetyl]amino}propyl)-2-pyrazinecarboxamide

  • Molecular FormulaC16H17ClN4O3
  • Average mass348.784 Da
  • Monoisotopic mass348.098907 Da
  • ChemSpider ID4999026

More details:

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

2-Pyrazinecarboxamide, N-[3-[[2-(2-chlorophenoxy)acetyl]amino]propyl]- [ACD/Index Name]
N-(3-{[(2-Chlorophenoxy)acetyl]amino}propyl)-2-pyrazinecarboxamide [ACD/IUPAC Name]
N-(3-{[(2-Chlorphenoxy)acetyl]amino}propyl)-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
N-(3-{[2-(2-Chlorophénoxy)acétyl]amino}propyl)-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
2-(2-CHLOROPHENOXY)-N-[3-(PYRAZIN-2-YLFORMAMIDO)PROPYL]ACETAMIDE
2-(2-chlorophenoxy)-N-{3-[(pyrazin-2-yl)formamido]propyl}acetamide
N-(3-{[(2-chlorophenoxy)acetyl]amino}propyl)pyrazine-2-carboxamide
Pyrazine-2-carboxylic acid {3-[2-(2-chloro-phenoxy)-acetylamino]-propyl}-amide

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

ASN 14035430 [DBID]
ZINC04985388 [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: 679.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 365.0±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.46
ACD/KOC (pH 5.5): 146.70
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.46
ACD/KOC (pH 7.4): 146.70
Polar Surface Area: 93 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 268.5±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):  574.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-012  (Modified Grain method)
    Subcooled liquid VP: 3.42E-010 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):  196.3
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.086E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -14.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9513
   Biowin2 (Non-Linear Model)     :   0.9752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0552  (months      )
   Biowin4 (Primary Survey Model) :   3.6672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3843
   Biowin6 (MITI Non-Linear Model):   0.1082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0880
 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):  4.56E-008 Pa (3.42E-010 mm Hg)
  Log Koa (Koawin est  ): 16.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.8 
       Octanol/air (Koa) model:  6.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5946 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  907.9
      Log Koc:  2.958 

 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 = 0.658 (BCF = 4.552)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.963E+013  hours   (8.18E+011 days)
    Half-Life from Model Lake : 2.142E+014  hours   (8.923E+012 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       1.95e-006       7.88         1000       
   Water     28.6            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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