ChemSpider 2D Image | 3-(7-Cyano-5-(2-nitropropyl)indolin-1-yl)propyl benzoate | C22H23N3O4

3-(7-Cyano-5-(2-nitropropyl)indolin-1-yl)propyl benzoate

  • Molecular FormulaC22H23N3O4
  • Average mass393.436 Da
  • Monoisotopic mass393.168854 Da
  • ChemSpider ID8397672

More details:

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

1H-Indole-7-carbonitrile, 1-[3-(benzoyloxy)propyl]-2,3-dihydro-5-(2-nitropropyl)- [ACD/Index Name]
3-(7-Cyano-5-(2-nitropropyl)indolin-1-yl)propyl benzoate
3-[7-Cyan-5-(2-nitropropyl)-2,3-dihydro-1H-indol-1-yl]propyl-benzoat [German] [ACD/IUPAC Name]
3-[7-Cyano-5-(2-nitropropyl)-2,3-dihydro-1H-indol-1-yl]propyl benzoate [ACD/IUPAC Name]
350797-56-7 [RN]
Benzoate de 3-[7-cyano-5-(2-nitropropyl)-2,3-dihydro-1H-indol-1-yl]propyle [French] [ACD/IUPAC Name]
[350797-56-7] [RN]
1-[3-(benzoyloxy)propyl]-2,3-dihydro-5-(2-nitropropyl)- 1H-Indole-7-carbonitrile
1-[3-(Benzoyloxy)propyl]-2,3-dihydro-5-(2-nitropropyl)-1H-indole-7-carbonitrile
3-(7-Cyano-5-(2-nitropropyl)indolin-1-yl)propylbenzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 608.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.9±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 107.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 645.43
    ACD/KOC (pH 5.5): 3540.00
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 489.60
    ACD/KOC (pH 7.4): 2685.29
    Polar Surface Area: 99 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 60.7±5.0 dyne/cm
    Molar Volume: 308.6±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  0.06971
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.773E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -10.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0736
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0050  (months      )
   Biowin4 (Primary Survey Model) :   3.0237  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0640
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0478
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 15.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0002 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.366E+004
      Log Koc:  4.374 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.932 (BCF = 855.2)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.122E+009  hours   (1.301E+008 days)
    Half-Life from Model Lake : 3.406E+010  hours   (1.419E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.000184        10.3         1000       
   Water     7.12            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  11.6            1.3e+004     0          
     Persistence Time: 3.23e+003 hr

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