ChemSpider 2D Image | 4-Nitrophenyl 6-chloro-3-pyridinesulfonate | C11H7ClN2O5S

4-Nitrophenyl 6-chloro-3-pyridinesulfonate

  • Molecular FormulaC11H7ClN2O5S
  • Average mass314.702 Da
  • Monoisotopic mass313.976410 Da
  • ChemSpider ID6244787

More details:

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

3-Pyridinesulfonic acid, 6-chloro-, 4-nitrophenyl ester [ACD/Index Name]
4-Nitrophenyl 6-chloro-3-pyridinesulfonate [ACD/IUPAC Name]
4-Nitrophenyl-6-chlor-3-pyridinsulfonat [German] [ACD/IUPAC Name]
6-Chloro-3-pyridinesulfonate de 4-nitrophényle [French] [ACD/IUPAC Name]
1003741-66-9 [RN]
4-nitrophenyl 6-chloropyridine-3-sulfonate

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

ZINC06314742 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 514.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 265.1±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 70.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.67
ACD/KOC (pH 5.5): 528.11
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.67
ACD/KOC (pH 7.4): 528.11
Polar Surface Area: 110 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 200.1±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-008  (Modified Grain method)
    Subcooled liquid VP: 6.64E-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):  54.28
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -8.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0443
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9134  (months      )
   Biowin4 (Primary Survey Model) :   3.1012  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3815
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1928
 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):  8.85E-005 Pa (6.64E-007 mm Hg)
  Log Koa (Koawin est  ): 10.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0339 
       Octanol/air (Koa) model:  0.0132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.55 
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  0.514 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7432 E-12 cm3/molecule-sec
      Half-Life =     3.899 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.64 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.203E+004
      Log Koc:  4.080 

 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 = 0.993 (BCF = 9.851)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+007  hours   (6.019E+005 days)
    Half-Life from Model Lake : 1.576E+008  hours   (6.566E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.00125         93.6         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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