ChemSpider 2D Image | N'-(Benzo[cd]indol-2-yl)-2-(3,4-dimethoxyphenyl)acetohydrazide | C21H19N3O3

N'-(Benzo[cd]indol-2-yl)-2-(3,4-dimethoxyphenyl)acetohydrazide

  • Molecular FormulaC21H19N3O3
  • Average mass361.394 Da
  • Monoisotopic mass361.142639 Da
  • ChemSpider ID1177718

More details:






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

Benzeneacetic acid, 3,4-dimethoxy-, 2-[(2E)-benz[cd]indol-2(1H)-ylidene]hydrazide
Benzeneacetic acid, 3,4-dimethoxy-, 2-benz[cd]indol-2-ylhydrazide [ACD/Index Name]
N'-(Benzo[cd]indol-2-yl)-2-(3,4-dimethoxyphenyl)acetohydrazid [German] [ACD/IUPAC Name]
N'-(Benzo[cd]indol-2-yl)-2-(3,4-dimethoxyphenyl)acetohydrazide [ACD/IUPAC Name]
N'-(Benzo[cd]indol-2-yl)-2-(3,4-diméthoxyphényl)acétohydrazide [French] [ACD/IUPAC Name]
N'-[(2E)-Benzo[cd]indol-2(1H)-ylidene]-2-(3,4-dimethoxyphenyl)acetohydrazide
(3,4-Dimethoxy-phenyl)-acetic acid N'-benzo[cd]indol-2-yl-hydrazide
370843-92-8 [RN]
N'-benzo[cd]indol-2-yl-2-(3,4-dimethoxyphenyl)acetohydrazide

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

ZINC01307658 [DBID]
ZINC02309481 [DBID]
ZINC02309482 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.648
Molar Refractivity: 101.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 72 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 279.1±7.0 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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-012  (Modified Grain method)
    Subcooled liquid VP: 5.83E-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):  1.87
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  297.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.434E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -15.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8940
   Biowin2 (Non-Linear Model)     :   0.9503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2094  (months      )
   Biowin4 (Primary Survey Model) :   3.4120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3265
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0523
 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):  7.77E-008 Pa (5.83E-010 mm Hg)
  Log Koa (Koawin est  ): 17.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.6 
       Octanol/air (Koa) model:  1.92E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.2620 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 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    :  2.602E+005
      Log Koc:  5.415 

 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 = 1.411 (BCF = 25.76)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.471E+013  hours   (2.696E+012 days)
    Half-Life from Model Lake : 7.059E+014  hours   (2.941E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       2.28e-007       1.76         1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.171           1.3e+004     0          
     Persistence Time: 2.54e+003 hr




                    

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