ChemSpider 2D Image | 2-{[(4-Chlorophenoxy)acetyl]amino}-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C21H25ClN2O4S

2-{[(4-Chlorophenoxy)acetyl]amino}-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC21H25ClN2O4S
  • Average mass436.952 Da
  • Monoisotopic mass436.122345 Da
  • ChemSpider ID1596170

More details:






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

2-{[(4-Chlorophenoxy)acetyl]amino}-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-{[(4-Chlorphenoxy)acetyl]amino}-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-{[2-(4-Chlorophénoxy)acétyl]amino}-N-(3-méthoxypropyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-N-(3-methoxypropyl)- [ACD/Index Name]
2-(4-chlorophenoxy)-N-{3-[N-(3-methoxypropyl)carbamoyl](4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)}acetamide
2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[2-(4-chlorophenoxy)acetamido]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
434305-68-7 [RN]
C21H25ClN2O4S
LZNGSNAHVLULNS-UHFFFAOYSA-N

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 626.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 332.8±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 116.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1314.55
ACD/KOC (pH 5.5): 5943.17
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1314.54
ACD/KOC (pH 7.4): 5943.12
Polar Surface Area: 105 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 335.4±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-015  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  0.1795
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.226E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -13.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6713
   Biowin2 (Non-Linear Model)     :   0.5360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7020  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0273
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6221
 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):  6.21E-010 Pa (4.66E-012 mm Hg)
  Log Koa (Koawin est  ): 17.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E+003 
       Octanol/air (Koa) model:  1.38E+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 = 205.2199 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 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    :  1950
      Log Koc:  3.290 

 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 = 2.908 (BCF = 808.5)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.746E+011  hours   (2.394E+010 days)
    Half-Life from Model Lake : 6.268E+012  hours   (2.612E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.00113         1.25         1000       
   Water     3.55            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  8.49            3.89e+004    0          
     Persistence Time: 8.24e+003 hr




                    

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