ChemSpider 2D Image | N,N-Diethyl-2-{[3-(3-ethyl-4-oxo-3,4-dihydro-1-phthalazinyl)propanoyl]amino}ethanaminium | C19H29N4O2

N,N-Diethyl-2-{[3-(3-ethyl-4-oxo-3,4-dihydro-1-phthalazinyl)propanoyl]amino}ethanaminium

  • Molecular FormulaC19H29N4O2
  • Average mass345.459 Da
  • Monoisotopic mass345.228516 Da
  • ChemSpider ID5449596

  • Charge - Charge

More details:

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

Ethanaminium, N,N-diethyl-2-[[3-(3-ethyl-3,4-dihydro-4-oxo-1-phthalazinyl)-1-oxopropyl]amino]- [ACD/Index Name]
N,N-Diéthyl-2-{[3-(3-éthyl-4-oxo-3,4-dihydro-1-phtalazinyl)propanoyl]amino}éthanaminium [French] [ACD/IUPAC Name]
N,N-Diethyl-2-{[3-(3-ethyl-4-oxo-3,4-dihydro-1-phthalazinyl)propanoyl]amino}ethanaminium [ACD/IUPAC Name]
N,N-Diethyl-2-{[3-(3-ethyl-4-oxo-3,4-dihydro-1-phthalazinyl)propanoyl]amino}ethanaminium [German] [ACD/IUPAC Name]

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

ZINC04109122 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.72
Polar Surface Area: 66 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-011  (Modified Grain method)
    Subcooled liquid VP: 2.29E-009 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):  47.2
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  412.58 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 :   6.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.287E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -12.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5884
   Biowin2 (Non-Linear Model)     :   0.1956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1289  (months      )
   Biowin4 (Primary Survey Model) :   3.2682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1092
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2452
 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):  3.05E-007 Pa (2.29E-009 mm Hg)
  Log Koa (Koawin est  ): 15.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83 
       Octanol/air (Koa) model:  290 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.8558 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.661E+004
      Log Koc:  4.425 

 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 = 1.240 (BCF = 17.38)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.589E+011  hours   (6.619E+009 days)
    Half-Life from Model Lake : 1.733E+012  hours   (7.221E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       2.34e-005       1.93         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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