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Search term: MF = 'C_{19}H_{22}ClN_{3}O_{3}S'
ChemSpider 2D Image | 2-Amino-6-tert-butyl-N-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C19H22ClN3O3S

2-Amino-6-tert-butyl-N-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC19H22ClN3O3S
  • Average mass407.914 Da
  • Monoisotopic mass407.107025 Da
  • ChemSpider ID3707061

More details:

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

2-Amino-6-tert-butyl-N-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-Amino-N-(2-chlor-5-nitrophenyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-(2-chloro-5-nitrophenyl)-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-Amino-N-(2-chloro-5-nitrophenyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-(2-chloro-5-nitrophényl)-6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
588692-38-0 [RN]
Benzo[b]thiophene-3-carboxamide, 2-amino-N-(2-chloro-5-nitrophenyl)-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro- [ACD/Index Name]
[2-amino-6-(tert-butyl)(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)]-N-(2-chloro-5-nitrophenyl)carboxamide
2-Amino-6-nitro-4(3H)-quinazolone
2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (2-chloro-5-nitro-phenyl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03944400 [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: 524.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.8±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 109.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.08
    ACD/LogD (pH 5.5): 5.81
    ACD/BCF (pH 5.5): 15296.37
    ACD/KOC (pH 5.5): 34428.32
    ACD/LogD (pH 7.4): 5.81
    ACD/BCF (pH 7.4): 15295.18
    ACD/KOC (pH 7.4): 34425.63
    Polar Surface Area: 129 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 64.0±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-012  (Modified Grain method)
    Subcooled liquid VP: 4.8E-010 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):  0.1337
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.241 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.989E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -10.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2459
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6796  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0808  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3578
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3507
 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):  6.4E-008 Pa (4.8E-010 mm Hg)
  Log Koa (Koawin est  ): 15.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.9 
       Octanol/air (Koa) model:  822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.1109 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.221 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  2.762E+004
      Log Koc:  4.441 

 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 = 2.835 (BCF = 684)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.164E+009  hours   (1.735E+008 days)
    Half-Life from Model Lake : 4.542E+010  hours   (1.893E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.00109         0.605        1000       
   Water     3.87            4.32e+003    1000       
   Soil      88.8            8.64e+003    1000       
   Sediment  7.3             3.89e+004    0          
     Persistence Time: 7.61e+003 hr

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