ChemSpider 2D Image | 1-[(2-Nitrophenyl)sulfonyl]indoline | C14H12N2O4S

1-[(2-Nitrophenyl)sulfonyl]indoline

  • Molecular FormulaC14H12N2O4S
  • Average mass304.321 Da
  • Monoisotopic mass304.051788 Da
  • ChemSpider ID715228

More details:

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

1-(2-Nitro-benzenesulfonyl)-2,3-dihydro-1H-indole
1-[(2-Nitrophenyl)sulfonyl]indolin [German] [ACD/IUPAC Name]
1-[(2-Nitrophenyl)sulfonyl]indoline [ACD/IUPAC Name]
1-[(2-Nitrophényl)sulfonyl]indoline [French] [ACD/IUPAC Name]
1H-Indole, 2,3-dihydro-1-[(2-nitrophenyl)sulfonyl]- [ACD/Index Name]
1-((2-nitrophenyl)sulfonyl)indoline
1-({2-nitrophenyl}sulfonyl)indoline
1-(2-nitrobenzenesulfonyl)-2,3-dihydro-1H-indole
1-(2-nitrophenyl)sulfonyl-2,3-dihydroindole
1-(indolinylsulfonyl)-2-nitrobenzene
More...

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

AE-848/36303058 [DBID]
BAS 00356583 [DBID]
ZINC00333736 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 492.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.6±31.5 °C
    Index of Refraction: 1.664
    Molar Refractivity: 77.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.35
    ACD/KOC (pH 5.5): 639.32
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.35
    ACD/KOC (pH 7.4): 639.32
    Polar Surface Area: 92 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 208.7±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-009  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  5.533
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.484E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -6.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3523
   Biowin2 (Non-Linear Model)     :   0.0375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2318  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3510
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3832
 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):  6.32E-005 Pa (4.74E-007 mm Hg)
  Log Koa (Koawin est  ): 9.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0475 
       Octanol/air (Koa) model:  0.00177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.632 
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  0.124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7524 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3278
      Log Koc:  3.516 

 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 = 1.943 (BCF = 87.63)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+005  hours   (4646 days)
    Half-Life from Model Lake : 1.217E+006  hours   (5.069E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.54  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.128           11.3         1000       
   Water     13.6            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.835           8.1e+003     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement