ChemSpider 2D Image | N-Allyl-2-[(4-chloro-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C19H18ClN3O4S

N-Allyl-2-[(4-chloro-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC19H18ClN3O4S
  • Average mass419.882 Da
  • Monoisotopic mass419.070648 Da
  • ChemSpider ID1717663

More details:

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

Benzo[b]thiophene-3-carboxamide, 2-[(4-chloro-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-2-[(4-chlor-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
N-Allyl-2-[(4-chloro-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
N-Allyl-2-[(4-chloro-3-nitrobenzoyl)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
(4-chloro-3-nitrophenyl)-N-[3-(N-prop-2-enylcarbamoyl)(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)]carboxamide
2-(4-chloro-3-nitrobenzamido)-N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[(4-chloro-3-nitrobenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-{[(4-chloro-3-nitrophenyl)carbonyl]amino}-N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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

ZINC03001271 [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: 516.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 266.1±30.1 °C
Index of Refraction: 1.664
Molar Refractivity: 110.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2231.91
ACD/KOC (pH 5.5): 8681.17
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2231.43
ACD/KOC (pH 7.4): 8679.33
Polar Surface Area: 132 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 296.9±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-015  (Modified Grain method)
    Subcooled liquid VP: 2.95E-012 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):  0.05005
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.393E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -12.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5898
   Biowin2 (Non-Linear Model)     :   0.2807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6370  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2420  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4445
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8805
 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):  3.93E-010 Pa (2.95E-012 mm Hg)
  Log Koa (Koawin est  ): 17.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+003 
       Octanol/air (Koa) model:  1.74E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.3855 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6684
      Log Koc:  3.825 

 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 = 3.153 (BCF = 1421)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.477E+011  hours   (1.449E+010 days)
    Half-Life from Model Lake : 3.794E+012  hours   (1.581E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.0023          1.17         1000       
   Water     3.26            4.32e+003    1000       
   Soil      80.9            8.64e+003    1000       
   Sediment  15.8            3.89e+004    0          
     Persistence Time: 8.16e+003 hr

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