ChemSpider 2D Image | 3-(1-Hexyn-1-yl)-3-hydroxy-5-nitro-1,3-dihydro-2H-indol-2-one | C14H14N2O4

3-(1-Hexyn-1-yl)-3-hydroxy-5-nitro-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC14H14N2O4
  • Average mass274.272 Da
  • Monoisotopic mass274.095367 Da
  • ChemSpider ID2291484

More details:






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

2H-Indol-2-one, 3-(1-hexyn-1-yl)-1,3-dihydro-3-hydroxy-5-nitro- [ACD/Index Name]
3-(1-Hexin-1-yl)-3-hydroxy-5-nitro-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-(1-Hexyn-1-yl)-3-hydroxy-5-nitro-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-(1-Hexyn-1-yl)-3-hydroxy-5-nitro-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
3-(Hex-1-yn-1-yl)-3-hydroxy-5-nitro-1,3-dihydro-2H-indol-2-one
149916-74-5 [RN]
2H-Indol-2-one, 3-(1-hexynyl)-1,3-dihydro-3-hydroxy-5-nitro-
2H-Indol-2-one,3-(1-hexyn-1-yl)-1,3-dihydro-3-hydroxy-5-nitro-
3-(1-hexynyl)-3-hydroxy-5-nitro-2-indolinone
3-(HEX-1-YN-1-YL)-3-HYDROXY-5-NITRO-1H-INDOL-2-ONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 514.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 265.0±30.1 °C
Index of Refraction: 1.631
Molar Refractivity: 71.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.56
ACD/KOC (pH 5.5): 344.08
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.20
ACD/KOC (pH 7.4): 339.12
Polar Surface Area: 95 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 199.7±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-011  (Modified Grain method)
    Subcooled liquid VP: 8.88E-010 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):  37.22
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  642.33 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -10.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4466
   Biowin2 (Non-Linear Model)     :   0.3583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4555  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0761
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8857
 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):  1.18E-007 Pa (8.88E-010 mm Hg)
  Log Koa (Koawin est  ): 13.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.3 
       Octanol/air (Koa) model:  5.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8796 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.904 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.77
      Log Koc:  1.928 

 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 = 1.353 (BCF = 22.53)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.037E+009  hours   (8.488E+007 days)
    Half-Life from Model Lake : 2.222E+010  hours   (9.259E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.00499         7.8          1000       
   Water     14.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.167           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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