ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-4-[(3,6-dichloro-1-benzothiophen-2-yl)carbonyl]-1-piperazinecarboxamide | C21H17Cl2N3O4S

N-(1,3-Benzodioxol-5-yl)-4-[(3,6-dichloro-1-benzothiophen-2-yl)carbonyl]-1-piperazinecarboxamide

  • Molecular FormulaC21H17Cl2N3O4S
  • Average mass478.348 Da
  • Monoisotopic mass477.031677 Da
  • ChemSpider ID1086530

More details:

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

1-Piperazinecarboxamide, N-1,3-benzodioxol-5-yl-4-[(3,6-dichlorobenzo[b]thien-2-yl)carbonyl]- [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-4-[(3,6-dichlor-1-benzothiophen-2-yl)carbonyl]-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-4-[(3,6-dichloro-1-benzothiophen-2-yl)carbonyl]-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-4-[(3,6-dichloro-1-benzothiophén-2-yl)carbonyl]-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(3,6-Dichloro-benzo[b]thiophene-2-carbonyl)-piperazine-1-carboxylic acid benzo[1,3]dioxol-5-ylamide
MFCD05135085
N-(1,3-benzodioxol-5-yl)-4-[(3,6-dichloro-1-benzothiophen-2-yl)carbonyl]piperazine-1-carboxamide
N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl){4-[(3,6-dichlorobenzo[b]thiophen-2-yl)carbonyl]piperazinyl}carboxamide
N-1,3-benzodioxol-5-yl-4-[(3,6-dichloro-1-benzothien-2-yl)carbonyl]-1-piperazinecarboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 731.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 396.2±32.9 °C
Index of Refraction: 1.732
Molar Refractivity: 121.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 668.65
ACD/KOC (pH 5.5): 3663.34
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 668.66
ACD/KOC (pH 7.4): 3663.40
Polar Surface Area: 99 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 75.0±3.0 dyne/cm
Molar Volume: 302.9±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-015  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  17.79
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.919 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -17.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3296
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6573  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0129  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4272
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1578
 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):  3.84E-010 Pa (2.88E-012 mm Hg)
  Log Koa (Koawin est  ): 19.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E+003 
       Octanol/air (Koa) model:  3.43E+006 
   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 = 258.5257 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.789 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  1275
      Log Koc:  3.106 

 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 = 0.872 (BCF = 7.443)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.669E+015  hours   (2.779E+014 days)
    Half-Life from Model Lake : 7.276E+016  hours   (3.032E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       5.32e-007       0.836        1000       
   Water     22.3            4.32e+003    1000       
   Soil      77.6            8.64e+003    1000       
   Sediment  0.095           3.89e+004    0          
     Persistence Time: 3.12e+003 hr

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