ChemSpider 2D Image | 5'-Nitrospiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one | C10H8N2O5

5'-Nitrospiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one

  • Molecular FormulaC10H8N2O5
  • Average mass236.181 Da
  • Monoisotopic mass236.043320 Da
  • ChemSpider ID2361168

More details:

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

5'-Nitrospiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-on [German] [ACD/IUPAC Name]
5'-Nitrospiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one [ACD/IUPAC Name]
5'-Nitrospiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one [French] [ACD/IUPAC Name]
Spiro[1,3-dioxolane-2,3'-[3H]indol]-2'(1'H)-one, 5'-nitro- [ACD/Index Name]
3-(1',3'-dioxolynyl)-5-nitro-1,3-dihydro-2H-indol-2-one
5'-nitro-1',2'-dihydrospiro[1,3-dioxolane-2,3'-indole]-2'-one
5'-nitrospiro[[1,3]dioxolane-2,3'-indolin]-2'-one
5'-nitrospiro[dihydro[1,3]dioxolane-2,3'-(2',3'-dihydro-1'H-indole)]-2'-one
75822-55-8 [RN]
MFCD00227373 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00429244 [DBID]
ZINC04105368 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 495.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.6±28.7 °C
Index of Refraction: 1.661
Molar Refractivity: 54.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.97
ACD/KOC (pH 5.5): 125.07
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.97
ACD/KOC (pH 7.4): 125.07
Polar Surface Area: 93 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 72.9±5.0 dyne/cm
Molar Volume: 147.3±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-008  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  1080
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8435.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.577E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -12.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3384
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2240  (months      )
   Biowin4 (Primary Survey Model) :   3.4311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0832
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3209
 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):  0.000279 Pa (2.09E-006 mm Hg)
  Log Koa (Koawin est  ): 13.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  4.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.28 
       Mackay model           :  0.463 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8316 E-12 cm3/molecule-sec
      Half-Life =     0.987 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.225 (BCF = 1.68)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.711E+010  hours   (1.963E+009 days)
    Half-Life from Model Lake : 5.139E+011  hours   (2.141E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.92e-007       23.7         1000       
   Water     40.4            1.44e+003    1000       
   Soil      59.5            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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