ChemSpider 2D Image | 4-(cyclopentylthio)-3-nitrobenzoic acid | C12H13NO4S

4-(cyclopentylthio)-3-nitrobenzoic acid

  • Molecular FormulaC12H13NO4S
  • Average mass267.301 Da
  • Monoisotopic mass267.056519 Da
  • ChemSpider ID4465299

More details:

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

4-(Cyclopentylsulfanyl)-3-nitrobenzoesäure [German] [ACD/IUPAC Name]
4-(Cyclopentylsulfanyl)-3-nitrobenzoic acid [ACD/IUPAC Name]
4-(cyclopentylthio)-3-nitrobenzoic acid
893764-79-9 [RN]
Acide 4-(cyclopentylsulfanyl)-3-nitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(cyclopentylthio)-3-nitro- [ACD/Index Name]
4-cyclopentylsulfanyl-3-nitrobenzoic acid
4-Cyclopentylsulfanyl-3-nitro-benzoic acid
4-cyclopentylthio-3-nitrobenzoic acid
AC1NS7Z9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4071/0173424 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 440.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 220.0±27.3 °C
    Index of Refraction: 1.635
    Molar Refractivity: 68.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 5.00
    ACD/KOC (pH 5.5): 30.34
    ACD/LogD (pH 7.4): 0.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.37
    Polar Surface Area: 108 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 65.9±5.0 dyne/cm
    Molar Volume: 190.3±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-008  (Modified Grain method)
    Subcooled liquid VP: 2.7E-006 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):  2.571
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -9.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4921
   Biowin2 (Non-Linear Model)     :   0.2946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2223
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1607
 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):  0.00036 Pa (2.7E-006 mm Hg)
  Log Koa (Koawin est  ): 13.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00833 
       Octanol/air (Koa) model:  4.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.231 
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3708 E-12 cm3/molecule-sec
      Half-Life =     0.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  631.3
      Log Koc:  2.800 

 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: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.598E+007  hours   (2.332E+006 days)
    Half-Life from Model Lake : 6.107E+008  hours   (2.544E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.000171        13.3         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.01            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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