ChemSpider 2D Image | N'',N'''''-1H-Cyclopenta[b]naphthalene-1,3(2H)-diylidenedicarbonohydrazonic diamide | C15H16N8

N'',N'''''-1H-Cyclopenta[b]naphthalene-1,3(2H)-diylidenedicarbonohydrazonic diamide

  • Molecular FormulaC15H16N8
  • Average mass308.341 Da
  • Monoisotopic mass308.149780 Da
  • ChemSpider ID4675023

  • Double-bond stereo - Double-bond stereo

More details:

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

Carbonohydrazonic diamide, N'',N'''''-1H-benz[f]indene-1,3(2H)-diylidenebis- [ACD/Index Name]
Diamide N'',N'''''-1H-cyclopenta[b]naphtalène-1,3(2H)-diylidènedicarbonohydrazonique [French] [ACD/IUPAC Name]
N'',N'''''-1H-Cyclopenta[b]naphthalene-1,3(2H)-diylidenedicarbonohydrazonic diamide [ACD/IUPAC Name]
N'',N'''''-1H-Cyclopenta[b]naphthalin-1,3(2H)-diylidendicarbonohydrazondiamid [German] [ACD/IUPAC Name]
1-[(Z)-[(1E)-1-(Carbamimidoylhydrazono)cyclopenta[b]naphthalen-3-ylidene]amino]guanidine
Benzhydrazone
C-{N'-[3-(Diaminomethyl-hydrazono)-2,3-dihydro-cyclopenta[b]naphthalen-1-ylidene]-hydrazino}-methanediamine

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

AIDS215347 [DBID]
AIDS-215347 [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: 637.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.4±34.3 °C
Index of Refraction: 1.810
Molar Refractivity: 83.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 35.14
Polar Surface Area: 154 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 77.3±7.0 dyne/cm
Molar Volume: 194.5±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-010  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  268.9
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.013E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -19.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6007
   Biowin2 (Non-Linear Model)     :   0.2026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1362
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1435
 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):  3.53E-006 Pa (2.65E-008 mm Hg)
  Log Koa (Koawin est  ): 21.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  1.73E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.9935 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.947E+005
      Log Koc:  5.998 

 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 = 0.752 (BCF = 5.653)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.808E+018  hours   (1.587E+017 days)
    Half-Life from Model Lake : 4.154E+019  hours   (1.731E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       1.29e-013       1.81         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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