ChemSpider 2D Image | N-(4-Methylbenzyl)-2,5-thiophenedisulfonamide | C12H14N2O4S3

N-(4-Methylbenzyl)-2,5-thiophenedisulfonamide

  • Molecular FormulaC12H14N2O4S3
  • Average mass346.446 Da
  • Monoisotopic mass346.011566 Da
  • ChemSpider ID392488

More details:






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

2,5-Thiophenedisulfonamide, N2-[(4-methylphenyl)methyl]- [ACD/Index Name]
N-(4-Methylbenzyl)-2,5-thiophendisulfonamid [German] [ACD/IUPAC Name]
N-(4-Methylbenzyl)-2,5-thiophenedisulfonamide [ACD/IUPAC Name]
N-(4-Méthylbenzyl)-2,5-thiophènedisulfonamide [French] [ACD/IUPAC Name]
THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE)
220402-80-2 [RN]
2-N-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide
AL5
AL5917
N2-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 597.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.9±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 83.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.59
ACD/KOC (pH 5.5): 148.50
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.49
ACD/KOC (pH 7.4): 146.61
Polar Surface Area: 151 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 235.4±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-008 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):  6.196
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.334E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -9.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6373
   Biowin2 (Non-Linear Model)     :   0.2086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2834
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1156
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 12.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  0.348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4594 E-12 cm3/molecule-sec
      Half-Life =     0.692 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7040
      Log Koc:  3.848 

 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 = 1.077 (BCF = 11.93)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.096E+008  hours   (1.29E+007 days)
    Half-Life from Model Lake : 3.377E+009  hours   (1.407E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.00373         16.6         1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.57e+003 hr




                    

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