ChemSpider 2D Image | pyridin-3-ylmethanimidamido 4-chlorobenzenesulfonate | C12H10ClN3O3S

pyridin-3-ylmethanimidamido 4-chlorobenzenesulfonate

  • Molecular FormulaC12H10ClN3O3S
  • Average mass311.744 Da
  • Monoisotopic mass311.013153 Da
  • ChemSpider ID1695617

More details:

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

(pyridin-3-yl)methanimidamido 4-chlorobenzene-1-sulfonate
3-Pyridinecarboximidamide, N'-[[(4-chlorophenyl)sulfonyl]oxy]- [ACD/Index Name]
N'-{[(4-Chlorophenyl)sulfonyl]oxy}-3-pyridinecarboximidamide [ACD/IUPAC Name]
N'-{[(4-Chlorophényl)sulfonyl]oxy}-3-pyridinecarboximidamide [French] [ACD/IUPAC Name]
N'-{[(4-Chlorphenyl)sulfonyl]oxy}-3-pyridincarboximidamid [German] [ACD/IUPAC Name]
pyridin-3-ylmethanimidamido 4-chlorobenzenesulfonate
(Z)-[AMINO(PYRIDIN-3-YL)METHYLIDENE]AMINO 4-CHLOROBENZENE-1-SULFONATE
(Z)-[AMINO(PYRIDIN-3-YL)METHYLIDENE]AMINO 4-CHLOROBENZENESULFONATE
[(Z)-[AMINO(PYRIDIN-3-YL)METHYLIDENE]AMINO] 4-CHLOROBENZENESULFONATE
[[amino(pyridin-3-yl)methylidene]amino] 4-chlorobenzenesulfonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000686595 [DBID]
SMR000268237 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 492.5±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.7±30.4 °C
    Index of Refraction: 1.645
    Molar Refractivity: 76.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.16
    ACD/KOC (pH 5.5): 407.79
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.25
    ACD/KOC (pH 7.4): 408.87
    Polar Surface Area: 103 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 58.5±7.0 dyne/cm
    Molar Volume: 211.1±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 6.52E-007 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):  3192
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1175.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.696E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -12.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2621
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0895  (months      )
   Biowin4 (Primary Survey Model) :   3.2139  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1769
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3114
 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):  8.69E-005 Pa (6.52E-007 mm Hg)
  Log Koa (Koawin est  ): 12.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0345 
       Octanol/air (Koa) model:  2.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.555 
       Mackay model           :  0.734 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1084 E-12 cm3/molecule-sec
      Half-Life =     0.484 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.407E+004
      Log Koc:  4.644 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.661E+010  hours   (4.025E+009 days)
    Half-Life from Model Lake : 1.054E+012  hours   (4.391E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.24e-007       11.6         1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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