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Search term: 97-07-4 (Found by approved synonym)
ChemSpider 2D Image | 2CL5F050J7 | C7H6ClNO4S

2CL5F050J7

  • Molecular FormulaC7H6ClNO4S
  • Average mass235.645 Da
  • Monoisotopic mass234.970612 Da
  • ChemSpider ID60161

More details:

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

1-Chlor-4-(methylsulfonyl)-2-nitrobenzol [German] [ACD/IUPAC Name]
1-Chloro-4-(methylsulfonyl)-2-nitrobenzene [ACD/IUPAC Name]
1-Chloro-4-(méthylsulfonyl)-2-nitrobenzène [French] [ACD/IUPAC Name]
1-Chloro-4-methanesulfonyl-2-nitro-benzene
202-557-7 [EINECS]
2CL5F050J7
3-Nitro-4-chlorophenyl methyl sulfone
4-chloro-3-nitrophenyl methyl sulfone
4-Chloro-3-nitrophenyl methyl sulphone
97-07-4 [RN]
More...

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

1997/7/4 0:00:00 [DBID]
NSC 25818 [DBID]
NSC25818 [DBID]
ZINC01509333 [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: 414.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 204.3±28.7 °C
    Index of Refraction: 1.573
    Molar Refractivity: 51.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.85
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 3.91
    ACD/KOC (pH 5.5): 92.40
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 3.91
    ACD/KOC (pH 7.4): 92.40
    Polar Surface Area: 88 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 155.0±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  1540
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2654.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.884E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -6.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1479
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1452
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1461
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 7.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  1.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.00138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0975 E-12 cm3/molecule-sec
      Half-Life =     9.746 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   116.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228
      Log Koc:  2.358 

 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 = 0.089 (BCF = 1.228)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.462E+005  hours   (1.026E+004 days)
    Half-Life from Model Lake : 2.686E+006  hours   (1.119E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0473          234          1000       
   Water     40.5            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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