ChemSpider 2D Image | DU125530 | C23H26ClN3O5S

DU125530

  • Molecular FormulaC23H26ClN3O5S
  • Average mass491.988 Da
  • Monoisotopic mass491.128174 Da
  • ChemSpider ID8024212

More details:

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

1,1-Dioxyde de 2-{4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-pipérazinyl]butyl}-1,2-benzothiazol-3(2H)-one [French] [ACD/IUPAC Name]
1,2-Benzisothiazol-3(2H)-one, 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-piperazinyl]butyl]-, 1,1-dioxide [ACD/Index Name]
161611-99-0 [RN]
2-{4-[4-(7-Chlor-2,3-dihydro-1,4-benzodioxin-5-yl)-1-piperazinyl]butyl}-1,2-benzothiazol-3(2H)-on-1,1-dioxid [German] [ACD/IUPAC Name]
2-{4-[4-(7-Chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-piperazinyl]butyl}-1,2-benzothiazol-3(2H)-one 1,1-dioxide [ACD/IUPAC Name]
2-{4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl}-1,2-benzothiazol-3(2H)-one 1,1-dioxide
DU125530
ZB05V621UD
1,2-Benzisothiazol-3(2H)-one, 2-(4-(4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-piperazinyl)butyl)-, 1,1-dioxide
1,2-BENZISOTHIAZOL-3(2H)-ONE,2-[4-[4-(7-CHLORO-2,3-DIHYDRO-1,4-BENZODIOXIN-5-YL)-1-PIPERAZINYL]BUTYL]-,1,1-DIOXIDE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 691.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 372.1±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 125.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 11.35
ACD/KOC (pH 5.5): 98.65
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 116.06
ACD/KOC (pH 7.4): 1009.09
Polar Surface Area: 88 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 352.9±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-015  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  0.04494
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.406E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -16.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1842
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2795  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5508  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1592
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5486
 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):  5.89E-010 Pa (4.42E-012 mm Hg)
  Log Koa (Koawin est  ): 19.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E+003 
       Octanol/air (Koa) model:  1.38E+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 = 355.9720 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.634 Min
   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    :  1.565E+004
      Log Koc:  4.194 

 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 = 2.188 (BCF = 154)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.322E+014  hours   (2.218E+013 days)
    Half-Life from Model Lake : 5.806E+015  hours   (2.419E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       1.71e-006       0.721        1000       
   Water     4.35            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.949           3.89e+004    0          
     Persistence Time: 7.88e+003 hr

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