ChemSpider 2D Image | 6-Chloro-5-nitroindoline | C8H7ClN2O2

6-Chloro-5-nitroindoline

  • Molecular FormulaC8H7ClN2O2
  • Average mass198.606 Da
  • Monoisotopic mass198.019608 Da
  • ChemSpider ID13971154

More details:

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

172078-32-9 [RN]
1H-Indole, 6-chloro-2,3-dihydro-5-nitro- [ACD/Index Name]
6-Chlor-5-nitroindolin [German] [ACD/IUPAC Name]
6-Chloro-5-nitroindoline [ACD/IUPAC Name]
6-Chloro-5-nitroindoline [French] [ACD/IUPAC Name]
6?CHLORO?5?NITRO?2,3?DIHYDRO?1H?INDOLE
6-chloro-5-nitro-2,3-dihydro-1H-indole
6‐chloro‐5‐nitro‐2,3‐dihydro‐1H‐indole
95%
MFCD28671981

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

    Density: 1.4±0.0 g/cm3
    Boiling Point: 340.9±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±0.0 kJ/mol
    Flash Point: 160.0±0.0 °C
    Index of Refraction: 1.620
    Molar Refractivity: 48.6±0.0 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 110.32
    ACD/KOC (pH 5.5): 1008.68
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 110.32
    ACD/KOC (pH 7.4): 1008.69
    Polar Surface Area: 58 Å2
    Polarizability: 19.3±0.0 10-24cm3
    Surface Tension: 55.5±0.0 dyne/cm
    Molar Volume: 138.4±0.0 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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000107  (Modified Grain method)
    Subcooled liquid VP: 0.000765 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):  127.6
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.191E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -6.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0135
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1743  (months      )
   Biowin4 (Primary Survey Model) :   3.1106  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2374
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4907
 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):  0.102 Pa (0.000765 mm Hg)
  Log Koa (Koawin est  ): 9.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94E-005 
       Octanol/air (Koa) model:  0.000334 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00106 
       Mackay model           :  0.00235 
       Octanol/air (Koa) model:  0.026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1422 E-12 cm3/molecule-sec
      Half-Life =     0.881 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.5
      Log Koc:  2.377 

 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 = 1.241 (BCF = 17.41)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.387E+005  hours   (5778 days)
    Half-Life from Model Lake : 1.513E+006  hours   (6.304E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.0322          21.1         1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.132           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

    Click to predict properties on the Chemicalize site


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