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ChemSpider 2D Image | 3-(2-{4-[Amino(dihydroxy)methyl]phenyl}hydrazino)-5-chloro-2H-indol-2-one | C15H13ClN4O3

3-(2-{4-[Amino(dihydroxy)methyl]phenyl}hydrazino)-5-chloro-2H-indol-2-one

  • Molecular FormulaC15H13ClN4O3
  • Average mass332.742 Da
  • Monoisotopic mass332.067627 Da
  • ChemSpider ID5037502

More details:

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

2H-Indol-2-one, 3-[2-[4-(aminodihydroxymethyl)phenyl]hydrazinyl]-5-chloro- [ACD/Index Name]
3-(2-{4-[Amino(dihydroxy)methyl]phenyl}hydrazino)-5-chlor-2H-indol-2-on [German] [ACD/IUPAC Name]
3-(2-{4-[Amino(dihydroxy)methyl]phenyl}hydrazino)-5-chloro-2H-indol-2-one [ACD/IUPAC Name]
3-(2-{4-[Amino(dihydroxy)méthyl]phényl}hydrazino)-5-chloro-2H-indol-2-one [French] [ACD/IUPAC Name]
STO539

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

Density: 1.6±0.1 g/cm3
Boiling Point: 432.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 215.4±31.5 °C
Index of Refraction: 1.737
Molar Refractivity: 82.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.03
ACD/LogD (pH 5.5): -2.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.48
Polar Surface Area: 120 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 70.2±7.0 dyne/cm
Molar Volume: 206.0±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-014  (Modified Grain method)
    Subcooled liquid VP: 8.11E-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):  799.6
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Halides
       Benzyl Alcohols
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.165E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -17.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4476
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1030  (months      )
   Biowin4 (Primary Survey Model) :   3.1569  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4973
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0622
 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):  1.08E-009 Pa (8.11E-012 mm Hg)
  Log Koa (Koawin est  ): 19.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E+003 
       Octanol/air (Koa) model:  2.47E+006 
   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 = 189.0052 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   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    :  211.1
      Log Koc:  2.324 

 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 = 0.195 (BCF = 1.567)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.043E+016  hours   (1.268E+015 days)
    Half-Life from Model Lake : 3.319E+017  hours   (1.383E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.83e-008       1.34         1000       
   Water     41              1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

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