ChemSpider 2D Image | 7-[(4-Aminobutyl)(ethyl)amino]-1,2-naphthalenedicarbohydrazide | C18H26N6O2

7-[(4-Aminobutyl)(ethyl)amino]-1,2-naphthalenedicarbohydrazide

  • Molecular FormulaC18H26N6O2
  • Average mass358.438 Da
  • Monoisotopic mass358.211731 Da
  • ChemSpider ID115603

More details:

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

1,2-Naphthalenedicarboxylic acid, 7-[(4-aminobutyl)ethylamino]-, dihydrazide [ACD/Index Name]
7-[(4-Aminobutyl)(éthyl)amino]-1,2-naphtalènedicarbohydrazide [French] [ACD/IUPAC Name]
7-[(4-Aminobutyl)(ethyl)amino]-1,2-naphthalenedicarbohydrazide [ACD/IUPAC Name]
7-[(4-Aminobutyl)(ethyl)amino]-1,2-naphthalindicarbohydrazid [German] [ACD/IUPAC Name]
1,2-Naphthalenedicarboxylic acid, 7-((4-aminobutyl)ethylamino)-, dihydrazide
1,2-Naphthalenedicarboxylicacid, 7-[(4-aminobutyl)ethylamino]-, 1,2-dihydrazide
112076-60-5 [RN]
7-((N-4-Aminobutyl)-N-ethyl)aminonaphthalene-1,2-dicarboxylic acid hydrazide
7-[(4-AMINOBUTYL)(ETHYL)AMINO]NAPHTHALENE-1,2-DICARBOHYDRAZIDE
7-Abenh

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.659
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -4.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 286.3±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) =  -0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-015  (Modified Grain method)
    Subcooled liquid VP: 4.49E-012 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):  1483
       log Kow used: -0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.25E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.115E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.87  (KowWin est)
  Log Kaw used:  -21.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5255
   Biowin2 (Non-Linear Model)     :   0.0394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1767  (months      )
   Biowin4 (Primary Survey Model) :   3.0859  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4902
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4883
 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):  5.99E-010 Pa (4.49E-012 mm Hg)
  Log Koa (Koawin est  ): 20.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E+003 
       Octanol/air (Koa) model:  6.49E+007 
   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 = 157.1464 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.817 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    :  3.405E+004
      Log Koc:  4.532 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.868E+019  hours   (3.695E+018 days)
    Half-Life from Model Lake : 9.674E+020  hours   (4.031E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.8e-011        1.63         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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