ChemSpider 2D Image | 2-Nitrothiophenol | C6H5NO2S

2-Nitrothiophenol

  • Molecular FormulaC6H5NO2S
  • Average mass155.174 Da
  • Monoisotopic mass155.004105 Da
  • ChemSpider ID19755

More details:

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

225-483-7 [EINECS]
2-Nitrobenzenethiol [ACD/IUPAC Name]
2-Nitrobenzènethiol [French] [ACD/IUPAC Name]
2-Nitrobenzolthiol [German] [ACD/IUPAC Name]
2-Nitrothiophenol
4875-10-9 [RN]
Benzenethiol, 2-nitro- [ACD/Index Name]
MFCD00797853 [MDL number]
[4875-10-9] [RN]
2-Nitro-5-piperidinobenzenecarbohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

09.10.4875 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 262.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.0±3.0 kJ/mol
    Flash Point: 112.6±22.6 °C
    Index of Refraction: 1.639
    Molar Refractivity: 41.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 8.13
    ACD/KOC (pH 5.5): 109.12
    ACD/LogD (pH 7.4): -0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.18
    Polar Surface Area: 85 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 113.9±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00513  (Modified Grain method)
    Subcooled liquid VP: 0.0114 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):  213.5
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-006  atm-m3/mole
   Group Method:   2.81E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.906E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -4.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3686
   Biowin2 (Non-Linear Model)     :   0.1540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0958
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2403
 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):  1.52 Pa (0.0114 mm Hg)
  Log Koa (Koawin est  ): 6.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  9.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-005 
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  7.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4146 E-12 cm3/molecule-sec
      Half-Life =     7.561 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    90.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.5
      Log Koc:  2.499 

 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 = 1.227 (BCF = 16.88)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      260.8  hours   (10.87 days)
    Half-Life from Model Lake :       2950  hours   (122.9 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.33            181          1000       
   Water     22.5            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 991 hr

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