ChemSpider 2D Image | 2-Nitrothioanisole | C7H7NO2S

2-Nitrothioanisole

  • Molecular FormulaC7H7NO2S
  • Average mass169.201 Da
  • Monoisotopic mass169.019745 Da
  • ChemSpider ID216858

More details:

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

1-(Methylsulfanyl)-2-nitrobenzene [ACD/IUPAC Name]
1-(Méthylsulfanyl)-2-nitrobenzène [French] [ACD/IUPAC Name]
1-(Methylsulfanyl)-2-nitrobenzol [German] [ACD/IUPAC Name]
1-(Methylthio)-2-nitrobenzene
2-Nitrothioanisole
3058-47-7 [RN]
Benzene, 1-(methylthio)-2-nitro- [ACD/Index Name]
Methyl 2-nitrophenyl sulfide
methyl(2-nitrophenyl)sulfane
[3-[tert-Butyl(dimethyl)silyl]oxyphenyl]boronic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NCIOpen2_000171 [DBID]
NSC62852 [DBID]
ZINC01691379 [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: 264.7±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.2±3.0 kJ/mol
    Flash Point: 113.9±22.6 °C
    Index of Refraction: 1.602
    Molar Refractivity: 45.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.91
    ACD/KOC (pH 5.5): 604.12
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.91
    ACD/KOC (pH 7.4): 604.12
    Polar Surface Area: 71 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 50.5±5.0 dyne/cm
    Molar Volume: 132.5±5.0 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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0027  (Modified Grain method)
    Subcooled liquid VP: 0.00701 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):  220.4
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-007  atm-m3/mole
   Group Method:   2.13E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.727E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -4.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3620
   Biowin2 (Non-Linear Model)     :   0.1298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0545
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1607
 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):  0.935 Pa (0.00701 mm Hg)
  Log Koa (Koawin est  ): 7.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-006 
       Octanol/air (Koa) model:  2.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000116 
       Mackay model           :  0.000257 
       Octanol/air (Koa) model:  0.000199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6319 E-12 cm3/molecule-sec
      Half-Life =     4.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  609.6
      Log Koc:  2.785 

 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 = 1.157 (BCF = 14.35)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      358.9  hours   (14.95 days)
    Half-Life from Model Lake :       4024  hours   (167.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.98  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.93            97.5         1000       
   Water     23.6            900          1000       
   Soil      74.3            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 967 hr

    Click to predict properties on the Chemicalize site


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