ChemSpider 2D Image | 4-[(2-Oxobenzo[cd]indol-1(2H)-yl)methyl]benzohydrazide | C19H15N3O2

4-[(2-Oxobenzo[cd]indol-1(2H)-yl)methyl]benzohydrazide

  • Molecular FormulaC19H15N3O2
  • Average mass317.341 Da
  • Monoisotopic mass317.116425 Da
  • ChemSpider ID1817902

More details:

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

379254-51-0 [RN]
4-(2-Oxo-2H-benzo[cd]indol-1-ylmethyl)-benzoic acid hydrazide
4-[(2-Oxobenz[cd]indol-1(2H)-yl)methyl]benzoic acid hydrazide
4-[(2-Oxobenzo[cd]indol-1(2H)-yl)methyl]benzohydrazid [German] [ACD/IUPAC Name]
4-[(2-Oxobenzo[cd]indol-1(2H)-yl)methyl]benzohydrazide [ACD/IUPAC Name]
4-[(2-Oxobenzo[cd]indol-1(2H)-yl)méthyl]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-oxobenz[cd]indol-1(2H)-yl)methyl]-, hydrazide [ACD/Index Name]
4-({3-oxo-2-azatricyclo[6.3.1.0,4,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl}methyl)benzohydrazide
4-[(2-ketobenzo[cd]indol-1-yl)methyl]benzohydrazide
MFCD03147259 [MDL number]

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

ZINC03319664 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.744
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.01
ACD/KOC (pH 5.5): 140.11
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.03
ACD/KOC (pH 7.4): 140.57
Polar Surface Area: 75 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 71.6±3.0 dyne/cm
Molar Volume: 228.3±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-013  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  13.96
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1229.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.782E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -13.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8066
   Biowin2 (Non-Linear Model)     :   0.7674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4518
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6934
 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):  3.43E-008 Pa (2.57E-010 mm Hg)
  Log Koa (Koawin est  ): 15.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.5 
       Octanol/air (Koa) model:  264 
   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 =  38.1835 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.055E+004
      Log Koc:  4.313 

 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 = 0.862 (BCF = 7.278)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.275E+011  hours   (1.781E+010 days)
    Half-Life from Model Lake : 4.663E+012  hours   (1.943E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.000135        6.72         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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