ChemSpider 2D Image | 4-(4-Chlorophenyl)-1,3-dimethyl-2,4-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one | C14H14ClN3OS

4-(4-Chlorophenyl)-1,3-dimethyl-2,4-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one

  • Molecular FormulaC14H14ClN3OS
  • Average mass307.798 Da
  • Monoisotopic mass307.054596 Da
  • ChemSpider ID4590865

More details:

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

1H-Pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one, 4-(4-chlorophenyl)-2,4-dihydro-1,3-dimethyl- [ACD/Index Name]
4-(4-Chlorophenyl)-1,3-dimethyl-2,4-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one [ACD/IUPAC Name]
4-(4-Chlorophényl)-1,3-diméthyl-2,4-dihydro-1H-pyrazolo[3,4-e][1,4]thiazépin-7(6H)-one [French] [ACD/IUPAC Name]
4-(4-Chlorphenyl)-1,3-dimethyl-2,4-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-on [German] [ACD/IUPAC Name]
4-(p-Chlorophenyl)-1,3-dimethyl-1H-pyrazole(3,4-e)(1,4)thiazepin-7-one
54369-21-0 [RN]
Abbott 34519

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

Density: 1.5±0.1 g/cm3
Boiling Point: 467.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.4±31.5 °C
Index of Refraction: 1.705
Molar Refractivity: 82.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.88
ACD/KOC (pH 5.5): 618.97
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 56.16
ACD/KOC (pH 7.4): 622.05
Polar Surface Area: 70 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 212.1±7.0 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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-009  (Modified Grain method)
    Subcooled liquid VP: 3.22E-007 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):  188.7
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.202E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -12.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4186
   Biowin2 (Non-Linear Model)     :   0.0330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5267
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1940
 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):  4.29E-005 Pa (3.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0699 
       Octanol/air (Koa) model:  100 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.3473 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.832 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.154E+005
      Log Koc:  5.333 

 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 = 0.894 (BCF = 7.832)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.459E+011  hours   (6.079E+009 days)
    Half-Life from Model Lake : 1.592E+012  hours   (6.632E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       2.99e-007       1.15         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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