ChemSpider 2D Image | MFCD02683579 | C16H11N3O3

MFCD02683579

  • Molecular FormulaC16H11N3O3
  • Average mass293.277 Da
  • Monoisotopic mass293.080048 Da
  • ChemSpider ID4185120

More details:






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

237430-03-4 [RN]
9-Nitro-7,12-dihydroindolo-[3,2-d][1]benzazepin-6(5)-one
9-Nitro-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-on [German] [ACD/IUPAC Name]
9-Nitro-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one [ACD/IUPAC Name]
9-Nitro-7,12-dihydroindolo[3,2-d][1]benzazépin-6(5H)-one [French] [ACD/IUPAC Name]
Alsterpaullone
Indolo[3,2-d][1]benzazepin-6(5H)-one, 7,12-dihydro-9-nitro- [ACD/Index Name]
MFCD02683579
14-nitro-8,18-diazatetracyclo[9.7.0.0({2,7}).0({12,17})]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one
14-nitro-8,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4847_SIGMA [DBID]
Bio1_000009 [DBID]
Bio1_000498 [DBID]
Bio1_000987 [DBID]
CBiol_001723 [DBID]
NCI60_037671 [DBID]
NSC705701 [DBID]
NSC-705701 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 651.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 347.8±28.7 °C
Index of Refraction: 1.738
Molar Refractivity: 80.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 160.55
ACD/KOC (pH 5.5): 1319.37
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 160.58
ACD/KOC (pH 7.4): 1319.60
Polar Surface Area: 91 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 70.5±3.0 dyne/cm
Molar Volume: 200.6±3.0 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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-012  (Modified Grain method)
    Subcooled liquid VP: 1.02E-009 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):  2.155
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.007E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -14.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5677
   Biowin2 (Non-Linear Model)     :   0.4022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2524  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2195
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7357
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 17.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  2.6E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7648 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.138E+004
      Log Koc:  4.056 

 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 = 1.369 (BCF = 23.39)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.873E+012  hours   (3.697E+011 days)
    Half-Life from Model Lake :  9.68E+013  hours   (4.033E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       1.24e-006       6.3          1000       
   Water     14.5            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.171           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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