Found 321 results

Search term: MF = 'C_{14}H_{12}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | 2-Nitro-p-tolyl disulfide | C14H12N2O4S2

2-Nitro-p-tolyl disulfide

  • Molecular FormulaC14H12N2O4S2
  • Average mass336.386 Da
  • Monoisotopic mass336.023834 Da
  • ChemSpider ID89111

More details:

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

1,1'-Disulfandiylbis(4-methyl-2-nitrobenzol) [German] [ACD/IUPAC Name]
1,1'-Disulfanediylbis(4-methyl-2-nitrobenzene) [ACD/IUPAC Name]
1,1'-Disulfanediylbis(4-méthyl-2-nitrobenzène) [French] [ACD/IUPAC Name]
2-Nitro-p-tolyl disulfide
35350-31-3 [RN]
bis(4-methyl-2-nitrophenyl) disulfide
Disulfide, bis(4-methyl-2-nitrophenyl) [ACD/Index Name]
MFCD00087053 [MDL number]
2-NITRO-P-TOLYLDISULFIDE
3641-23-4 [RN]
More...

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

387428_ALDRICH [DBID]
AIDS032809 [DBID]
AIDS-032809 [DBID]
AIDS160102 [DBID]
AIDS-160102 [DBID]
NSC 158365 [DBID]
NSC158365 [DBID]
NSC677462 [DBID]
ZINC01310086 [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: 480.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 244.4±28.7 °C
    Index of Refraction: 1.686
    Molar Refractivity: 88.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1268.51
    ACD/KOC (pH 5.5): 5793.44
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1268.51
    ACD/KOC (pH 7.4): 5793.44
    Polar Surface Area: 142 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 69.2±5.0 dyne/cm
    Molar Volume: 233.3±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-009  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.1523
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.132E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -7.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0867
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9669  (months      )
   Biowin4 (Primary Survey Model) :   3.0086  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5315
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9082
 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):  1.88E-005 Pa (1.41E-007 mm Hg)
  Log Koa (Koawin est  ): 12.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.716 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.852 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.1239 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.572E+004
      Log Koc:  4.879 

 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 = 3.178 (BCF = 1508)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.168E+006  hours   (4.869E+004 days)
    Half-Life from Model Lake : 1.275E+007  hours   (5.311E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.0133          1.12         1000       
   Water     7.5             1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  25              1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement