ChemSpider 2D Image | 2-Amino-N-(2-chloro-5-nitrophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C16H16ClN3O3S

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

  • Molecular FormulaC16H16ClN3O3S
  • Average mass365.835 Da
  • Monoisotopic mass365.060089 Da
  • ChemSpider ID3691491

More details:

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

2-Amino-N-(2-chlor-5-nitrophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-(2-chloro-5-nitrophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-(2-chloro-5-nitrophényl)-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
587851-04-5 [RN]
Benzo[b]thiophene-3-carboxamide, 2-amino-N-(2-chloro-5-nitrophenyl)-4,5,6,7-tetrahydro-6-methyl- [ACD/Index Name]
(2-amino-6-methyl(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl))-N-(2-chloro-5-nitrophenyl)carboxamide
2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (2-chloro-5-nitro-phenyl)-amide
2-Amino-N-(2-chloro-5-nitrophenyl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-Amino-N,N-dimethylpropanamide hydrochloride
VS-05584

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

MFCD03942566 [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: 506.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 259.9±30.1 °C
    Index of Refraction: 1.695
    Molar Refractivity: 96.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.86
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1383.98
    ACD/KOC (pH 5.5): 6166.21
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1383.87
    ACD/KOC (pH 7.4): 6165.73
    Polar Surface Area: 129 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 65.4±3.0 dyne/cm
    Molar Volume: 250.7±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-011  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  3.537
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.27 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 :   1.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -11.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4499
   Biowin2 (Non-Linear Model)     :   0.0517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9848  (months      )
   Biowin4 (Primary Survey Model) :   3.2949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3010
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8573
 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):  2.53E-007 Pa (1.9E-009 mm Hg)
  Log Koa (Koawin est  ): 14.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.8 
       Octanol/air (Koa) model:  83.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1013 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.233 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6269
      Log Koc:  3.797 

 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 = 1.786 (BCF = 61.12)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.179E+009  hours   (3.825E+008 days)
    Half-Life from Model Lake : 1.001E+011  hours   (4.172E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.000426        0.606        1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.435           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement