ChemSpider 2D Image | 2-Nitro-5-thiobenzoic acid | C7H5NO4S

2-Nitro-5-thiobenzoic acid

  • Molecular FormulaC7H5NO4S
  • Average mass199.184 Da
  • Monoisotopic mass198.993927 Da
  • ChemSpider ID110231

More details:






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

15139-21-6 [RN]
2-Nitro-5-sulfanylbenzoesäure [German] [ACD/IUPAC Name]
2-Nitro-5-sulfanylbenzoic acid [ACD/IUPAC Name]
2-Nitro-5-thiobenzoic acid
3-carboxy-4-nitrobenzenethiol
Acide 2-nitro-5-sulfanylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-mercapto-2-nitro- [ACD/Index Name]
153736-39-1 [RN]
2-nitro-5-mercapto-benzoic acid
2-Nitro-5-mercaptobenzoic acid
More...

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

OWT399B07G [DBID]
UNII:OWT399B07G [DBID]
UNII-OWT399B07G [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 419.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 207.4±27.3 °C
Index of Refraction: 1.682
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 122 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 76.1±3.0 dyne/cm
Molar Volume: 126.4±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-006  (Modified Grain method)
    Subcooled liquid VP: 6.54E-005 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):  324.5
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  527.82 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-011  atm-m3/mole
   Group Method:   2.39E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.030E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -8.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5245
   Biowin2 (Non-Linear Model)     :   0.5235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6773  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3336
   Biowin6 (MITI Non-Linear Model):   0.0561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6013
 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):  0.00872 Pa (6.54E-005 mm Hg)
  Log Koa (Koawin est  ): 10.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000344 
       Octanol/air (Koa) model:  0.0158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  0.559 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9059 E-12 cm3/molecule-sec
      Half-Life =    11.807 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.63
      Log Koc:  1.441 

 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: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.457E+007  hours   (1.441E+006 days)
    Half-Life from Model Lake : 3.772E+008  hours   (1.572E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.000229        283          1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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