ChemSpider 2D Image | Ethyl 5-(1-azepanylcarbonyl)-2-[(4-chlorobenzoyl)amino]-4-methyl-3-thiophenecarboxylate | C22H25ClN2O4S

Ethyl 5-(1-azepanylcarbonyl)-2-[(4-chlorobenzoyl)amino]-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC22H25ClN2O4S
  • Average mass448.963 Da
  • Monoisotopic mass448.122345 Da
  • ChemSpider ID945988

More details:

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

3-Thiophenecarboxylic acid, 2-[(4-chlorobenzoyl)amino]-5-[(hexahydro-1H-azepin-1-yl)carbonyl]-4-methyl-, ethyl ester [ACD/Index Name]
5-(1-Azépanylcarbonyl)-2-[(4-chlorobenzoyl)amino]-4-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(1-azepanylcarbonyl)-2-[(4-chlorobenzoyl)amino]-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 5-(azepan-1-ylcarbonyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
Ethyl-5-(1-azepanylcarbonyl)-2-[(4-chlorbenzoyl)amino]-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
321532-29-0 [RN]
5-(Azepane-1-carbonyl)-2-(4-chloro-benzoylamino)-4-methyl-thiophene-3-carboxylic acid ethyl ester
AC1LLI1O
AC1Q33A2
AGN-PC-0K0NWM
More...

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

AG-690/13505050 [DBID]
BAS 00915555 [DBID]
ZINC00844310 [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: 567.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.7±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 120.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.52
    ACD/LogD (pH 5.5): 5.44
    ACD/BCF (pH 5.5): 8045.07
    ACD/KOC (pH 5.5): 21735.45
    ACD/LogD (pH 7.4): 5.44
    ACD/BCF (pH 7.4): 8044.90
    ACD/KOC (pH 7.4): 21735.00
    Polar Surface Area: 104 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 343.2±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-014  (Modified Grain method)
    Subcooled liquid VP: 2.09E-011 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):  0.1696
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.512E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -12.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0005
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9573  (months      )
   Biowin4 (Primary Survey Model) :   3.6059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2221
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0572
 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):  2.79E-009 Pa (2.09E-011 mm Hg)
  Log Koa (Koawin est  ): 16.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  1.28E+004 
   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 =  43.2572 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3592
      Log Koc:  3.555 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.862 (BCF = 727.3)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.203E+010  hours   (2.585E+009 days)
    Half-Life from Model Lake : 6.767E+011  hours   (2.819E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.00644         5.94         1000       
   Water     7.54            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  10.1            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement