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ChemSpider 2D Image | fauc-365 | C23H25Cl2N3OS

fauc-365

  • Molecular FormulaC23H25Cl2N3OS
  • Average mass462.435 Da
  • Monoisotopic mass461.109528 Da
  • ChemSpider ID8451929

More details:

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

474432-66-1 [RN]
Benzo[b]thiophene-2-carboxamide, N-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butyl]- [ACD/Index Name]
fauc-365
N-{4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butyl}-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
N-{4-[4-(2,3-Dichlorophényl)-1-pipérazinyl]butyl}-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
N-{4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butyl}-1-benzothiophene-2-carboxamide
N-{4-[4-(2,3-Dichlorphenyl)-1-piperazinyl]butyl}-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
[474432-66-1] [RN]
Benzo[b]thiophene-2-carboxylic acid {4-[4-(2,3-dichloro-phenyl)-piperazin-1-yl]-butyl}-amide
CHEMBL59725
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 680.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 365.2±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 127.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 286.21
ACD/KOC (pH 5.5): 643.54
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 9076.64
ACD/KOC (pH 7.4): 20408.39
Polar Surface Area: 64 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 355.6±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-014  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  0.0117
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.252E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -14.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0378
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2002  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4793  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3520
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8256
 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):  2.77E-009 Pa (2.08E-011 mm Hg)
  Log Koa (Koawin est  ): 20.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  4.16E+007 
   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 = 189.9050 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 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    :  4.696E+005
      Log Koc:  5.672 

 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 = 3.832 (BCF = 6788)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.124E+013  hours   (4.684E+011 days)
    Half-Life from Model Lake : 1.226E+014  hours   (5.11E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       9.69e-006       1.35         1000       
   Water     1.33            4.32e+003    1000       
   Soil      62.5            8.64e+003    1000       
   Sediment  36.2            3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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