ChemSpider 2D Image | JTZ-132 | C14H18N4O4S2

JTZ-132

  • Molecular FormulaC14H18N4O4S2
  • Average mass370.447 Da
  • Monoisotopic mass370.076935 Da
  • ChemSpider ID8018051

  • Double-bond stereo - Double-bond stereo

More details:

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

(7E)-7-(Hydroxyimino)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propyl-4,5,6,7-tetrahydro-2-benzothiophen-1-sulfonamid [German] [ACD/IUPAC Name]
(7E)-7-(Hydroxyimino)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propyl-4,5,6,7-tetrahydro-2-benzothiophene-1-sulfonamide [ACD/IUPAC Name]
(7E)-7-(Hydroxyimino)-3-(3-méthyl-1,2,4-oxadiazol-5-yl)-5-propyl-4,5,6,7-tétrahydro-2-benzothiophène-1-sulfonamide [French] [ACD/IUPAC Name]
Benzo[c]thiophene-1-sulfonamide, 4,5,6,7-tetrahydro-7-(hydroxyimino)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5-propyl-, (7E)- [ACD/Index Name]
JTZ-132
1082241-32-4 [RN]
S6CB1FW5Z1

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

Density: 1.7±0.1 g/cm3
Boiling Point: 669.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 358.9±34.3 °C
Index of Refraction: 1.752
Molar Refractivity: 89.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.07
ACD/KOC (pH 5.5): 242.64
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.86
ACD/KOC (pH 7.4): 239.13
Polar Surface Area: 168 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 70.2±7.0 dyne/cm
Molar Volume: 220.2±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-014  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  13.2
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.945E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -12.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6805
   Biowin2 (Non-Linear Model)     :   0.2502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2308  (months      )
   Biowin4 (Primary Survey Model) :   3.1762  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2728
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2344
 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):  4.43E-010 Pa (3.32E-012 mm Hg)
  Log Koa (Koawin est  ): 15.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E+003 
       Octanol/air (Koa) model:  507 
   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 =  18.2105 E-12 cm3/molecule-sec
      Half-Life =     0.587 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.048 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    :  6.183E+004
      Log Koc:  4.791 

 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 = 1.597 (BCF = 39.51)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.972E+010  hours   (4.155E+009 days)
    Half-Life from Model Lake : 1.088E+012  hours   (4.533E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.0219          14.1         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.266           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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