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ChemSpider 2D Image | MFCD00277064 | C17H12ClNO4S

MFCD00277064

  • Molecular FormulaC17H12ClNO4S
  • Average mass361.799 Da
  • Monoisotopic mass361.017548 Da
  • ChemSpider ID2013583

More details:

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

2-(1-(4-CHLORO-PHENYL)-2,5-DIOXO-PYRROLIDIN-3-YLSULFANYL)-BENZOIC ACID
2-{[1-(4-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}benzoic acid [ACD/IUPAC Name]
2-{[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
2-{[1-(4-chlorophenyl)-2,5-dioxotetrahydro-1H-pyrrol-3-yl]thio}benzoic acid
2-{[1-(4-Chlorphenyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}benzoesäure [German] [ACD/IUPAC Name]
Acide 2-{[1-(4-chlorophényl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[1-(4-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]thio]- [ACD/Index Name]
MFCD00277064
2-((1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl)thio)benzoic acid
2-[1-(4-chlorophenyl)-2,5-dioxoazolidin-3-ylthio]benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02916292 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 653.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.2±3.0 kJ/mol
    Flash Point: 349.1±31.5 °C
    Index of Refraction: 1.710
    Molar Refractivity: 91.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 1.49
    ACD/KOC (pH 5.5): 11.87
    ACD/LogD (pH 7.4): 0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.14
    Polar Surface Area: 100 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 77.9±5.0 dyne/cm
    Molar Volume: 233.2±5.0 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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-013  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  97.11
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.927 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.412E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -12.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5697
   Biowin2 (Non-Linear Model)     :   0.1516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1682  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1168
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1446
 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):  9.39E-009 Pa (7.04E-011 mm Hg)
  Log Koa (Koawin est  ): 14.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  320 
       Octanol/air (Koa) model:  155 
   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 =  38.8754 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.302 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    :  372.6
      Log Koc:  2.571 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.683E+011  hours   (1.118E+010 days)
    Half-Life from Model Lake : 2.927E+012  hours   (1.22E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.00088         6.6          1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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