ChemSpider 2D Image | 1-(3-Amino-2-chloro-4-pyridinyl)ethanone | C7H7ClN2O

1-(3-Amino-2-chloro-4-pyridinyl)ethanone

  • Molecular FormulaC7H7ClN2O
  • Average mass170.596 Da
  • Monoisotopic mass170.024689 Da
  • ChemSpider ID2043187

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

1-(3-Amino-2-chlor-4-pyridinyl)ethanon [German] [ACD/IUPAC Name]
1-(3-Amino-2-chloro-4-pyridinyl)ethanone [ACD/IUPAC Name]
1-(3-Amino-2-chloro-4-pyridinyl)-ethanone
1-(3-Amino-2-chloro-4-pyridinyl)éthanone [French] [ACD/IUPAC Name]
1-(3-amino-2-chloropyridin-4-yl)ethan-1-one
1-(3-Amino-2-Chloropyridin-4-Yl)Ethanone
342899-35-8 [RN]
Ethanone, 1-(3-amino-2-chloro-4-pyridinyl)- [ACD/Index Name]
(2S,3S,3aR,9aS)-3-Hydroxy-2-(hydroxymethyl)-7-methyl-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-one [ACD/IUPAC Name]
[342899-35-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BMS-740808 [DBID]
CCRIS 4693 [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: 341.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 160.5±27.9 °C
    Index of Refraction: 1.593
    Molar Refractivity: 43.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 8.97
    ACD/KOC (pH 5.5): 167.36
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 8.97
    ACD/KOC (pH 7.4): 167.37
    Polar Surface Area: 56 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 128.4±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00074  (Modified Grain method)
    Subcooled liquid VP: 0.00299 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):  8133
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.042E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -8.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1024
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2440  (months      )
   Biowin4 (Primary Survey Model) :   3.2869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1542
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1347
 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):  0.399 Pa (0.00299 mm Hg)
  Log Koa (Koawin est  ): 9.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-006 
       Octanol/air (Koa) model:  0.000303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000272 
       Mackay model           :  0.000602 
       Octanol/air (Koa) model:  0.0237 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5388 E-12 cm3/molecule-sec
      Half-Life =     1.931 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000437 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.1
      Log Koc:  1.324 

 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 = -0.750 (BCF = 0.1777)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.607E+006  hours   (1.503E+005 days)
    Half-Life from Model Lake : 3.935E+007  hours   (1.64E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00223         46.3         1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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