ChemSpider 2D Image | 5-(Ethylsulfonyl)-N-(2-naphthyl)-3-nitro-2-thiophenamine | C16H14N2O4S2

5-(Ethylsulfonyl)-N-(2-naphthyl)-3-nitro-2-thiophenamine

  • Molecular FormulaC16H14N2O4S2
  • Average mass362.423 Da
  • Monoisotopic mass362.039490 Da
  • ChemSpider ID2106650

More details:

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

(5-Ethanesulfonyl-3-nitro-thiophen-2-yl)-naphthalen-2-yl-amine
2-Thiophenamine, 5-(ethylsulfonyl)-N-2-naphthalenyl-3-nitro- [ACD/Index Name]
5-(Ethylsulfonyl)-N-(2-naphthyl)-3-nitro-2-thiophenamin [German] [ACD/IUPAC Name]
5-(Ethylsulfonyl)-N-(2-naphthyl)-3-nitro-2-thiophenamine [ACD/IUPAC Name]
5-(Éthylsulfonyl)-N-(2-naphtyl)-3-nitro-2-thiophénamine [French] [ACD/IUPAC Name]
5-(ETHANESULFONYL)-N-(NAPHTHALEN-2-YL)-3-NITROTHIOPHEN-2-AMINE
5-(ethylsulfonyl)-2-(2-naphthylamino)-3-nitrothiophene
5-(ethylsulfonyl)-N-2-naphthyl-3-nitro-2-thiophenamine

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

BAS 00529477 [DBID]
CBDivE_014707 [DBID]
ZINC03877646 [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: 601.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.4±31.5 °C
Index of Refraction: 1.687
Molar Refractivity: 94.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 698.62
ACD/KOC (pH 5.5): 3780.15
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 698.62
ACD/KOC (pH 7.4): 3780.15
Polar Surface Area: 129 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 249.2±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-011  (Modified Grain method)
    Subcooled liquid VP: 4.73E-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):  4.197
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.693E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -11.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0362
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0937  (months      )
   Biowin4 (Primary Survey Model) :   3.1081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5958
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4728
 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):  6.31E-007 Pa (4.73E-009 mm Hg)
  Log Koa (Koawin est  ): 14.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76 
       Octanol/air (Koa) model:  132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.7442 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.92E+004
      Log Koc:  4.283 

 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 = 1.738 (BCF = 54.69)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.649E+010  hours   (6.87E+008 days)
    Half-Life from Model Lake : 1.799E+011  hours   (7.495E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       9.44e-005       1.24         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.379           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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