ChemSpider 2D Image | N-[(E)-(3,4-Dimethoxyphenyl)methylene]-2-thiophenesulfonamide | C13H13NO4S2

N-[(E)-(3,4-Dimethoxyphenyl)methylene]-2-thiophenesulfonamide

  • Molecular FormulaC13H13NO4S2
  • Average mass311.377 Da
  • Monoisotopic mass311.028595 Da
  • ChemSpider ID7860453

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Thiophenesulfonamide, N-[(1E)-(3,4-dimethoxyphenyl)methylene]- [ACD/Index Name]
N-[(E)-(3,4-Dimethoxyphenyl)methylen]-2-thiophensulfonamid [German] [ACD/IUPAC Name]
N-[(E)-(3,4-Dimethoxyphenyl)methylene]-2-thiophenesulfonamide [ACD/IUPAC Name]
N-[(E)-(3,4-Diméthoxyphényl)méthylène]-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
N-[(E)-(3,4-Dimethoxyphenyl)methylene]thiophene-2-sulfonamide
(E)-N-(3,4-dimethoxybenzylidene)thiophene-2-sulfonamide
(NE)-N-[(3,4-dimethoxyphenyl)methylidene]thiophene-2-sulfonamide
2-{[(1E)-2-(3,4-dimethoxyphenyl)-1-azavinyl]sulfonyl}thiophene
6068-22-0 [RN]
N-[(E)-(3,4-dimethoxyphenyl)methylidene]thiophene-2-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0003916.P001 [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: 473.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 240.1±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 80.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.16
ACD/KOC (pH 5.5): 598.11
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 53.16
ACD/KOC (pH 7.4): 598.11
Polar Surface Area: 102 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 235.7±7.0 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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-006 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):  13.82
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -5.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8631
   Biowin2 (Non-Linear Model)     :   0.9562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2166
   Biowin6 (MITI Non-Linear Model):   0.0576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4935
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 9.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.000339 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.0264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7673 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3331
      Log Koc:  3.523 

 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 = 1.899 (BCF = 79.16)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.49E+004  hours   (1037 days)
    Half-Life from Model Lake : 2.717E+005  hours   (1.132E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.141           5.16         1000       
   Water     16.1            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.857           8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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