ChemSpider 2D Image | AL5927 | C12H14N2O5S3

AL5927

  • Molecular FormulaC12H14N2O5S3
  • Average mass362.445 Da
  • Monoisotopic mass362.006470 Da
  • ChemSpider ID4165

More details:

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

2,5-Thiophenedisulfonamide, N2-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
AL5927
N-(4-Methoxybenzyl)-2,5-thiophendisulfonamid [German] [ACD/IUPAC Name]
N-(4-Methoxybenzyl)-2,5-thiophenedisulfonamide [ACD/IUPAC Name]
N-(4-Méthoxybenzyl)-2,5-thiophènedisulfonamide [French] [ACD/IUPAC Name]
165117-67-9 [RN]
2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide
AHI
AL9
n-[(4-methoxyphenyl)methyl]2,5-thiophenedesulfonamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 619.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.2±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 85.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.00
ACD/KOC (pH 5.5): 93.92
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.94
ACD/KOC (pH 7.4): 92.55
Polar Surface Area: 161 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 243.2±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-011  (Modified Grain method)
    Subcooled liquid VP: 5.18E-009 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):  12.4
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.396E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -11.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7069
   Biowin2 (Non-Linear Model)     :   0.5276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1769
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3546
 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):  6.91E-007 Pa (5.18E-009 mm Hg)
  Log Koa (Koawin est  ): 12.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34 
       Octanol/air (Koa) model:  2.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1501 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3094
      Log Koc:  3.491 

 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 = 0.717 (BCF = 5.218)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.898E+009  hours   (2.457E+008 days)
    Half-Life from Model Lake : 6.434E+010  hours   (2.681E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.000492        7.1          1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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