ChemSpider 2D Image | 9-[(4-Aminobutyl)(ethyl)amino]-2,3-dihydrobenzo[f]phthalazine-1,4-dione | C18H22N4O2

9-[(4-Aminobutyl)(ethyl)amino]-2,3-dihydrobenzo[f]phthalazine-1,4-dione

  • Molecular FormulaC18H22N4O2
  • Average mass326.393 Da
  • Monoisotopic mass326.174286 Da
  • ChemSpider ID112255

More details:

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

9-[(4-Aminobutyl)(éthyl)amino]-2,3-dihydrobenzo[f]phtalazine-1,4-dione [French] [ACD/IUPAC Name]
9-[(4-Aminobutyl)(ethyl)amino]-2,3-dihydrobenzo[f]phthalazin-1,4-dion [German] [ACD/IUPAC Name]
9-[(4-Aminobutyl)(ethyl)amino]-2,3-dihydrobenzo[f]phthalazine-1,4-dione [ACD/IUPAC Name]
Benzo[f]phthalazine-1,4-dione, 9-[(4-aminobutyl)ethylamino]-2,3-dihydro- [ACD/Index Name]
71368-30-4 [RN]
7417-18-7 [RN]
9-((4-Aminobutyl)ethylamino)-2,3-dihydrobenzo(f)phthalazine-1,4-dione
9-(N-(4-Aminobutyl)-N-ethyl)aminobenzo(f)phthalazine-1,4-(2H,3H)dione
9-(N-(4-AMINOBUTYL)-N-ETHYL)AMINOBENZO[F]PHTHALAZINE-1,4-(2H,3H)DIONE
9-[(4-AMINOBUTYL)(ETHYL)AMINO]-1H,2H,3H,4H-BENZO[F]PHTHALAZINE-1,4-DIONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 95.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -1.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 263.1±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-013  (Modified Grain method)
    Subcooled liquid VP: 4.83E-011 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):  93.11
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19960 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 :   2.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.581E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -15.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5407
   Biowin2 (Non-Linear Model)     :   0.0607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2475  (months      )
   Biowin4 (Primary Survey Model) :   3.1321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3948
   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):  6.44E-009 Pa (4.83E-011 mm Hg)
  Log Koa (Koawin est  ): 17.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  466 
       Octanol/air (Koa) model:  5.65E+004 
   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    :  1.112E+004
      Log Koc:  4.046 

 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 = 1.071 (BCF = 11.78)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.989E+013  hours   (2.079E+012 days)
    Half-Life from Model Lake : 5.443E+014  hours   (2.268E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       4.39e-006       1.63         1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

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