ChemSpider 2D Image | 3-(2-methoxy-ethyl)-2,3,4,5,7,12-hexahydro-1H-(1,2,5)triazepino(1,2-b)phthalazin-1,5-dione | C15H19N3O3

3-(2-methoxy-ethyl)-2,3,4,5,7,12-hexahydro-1H-(1,2,5)triazepino(1,2-b)phthalazin-1,5-dione

  • Molecular FormulaC15H19N3O3
  • Average mass289.330 Da
  • Monoisotopic mass289.142639 Da
  • ChemSpider ID90949

More details:

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

1H-(1,2,5)Triazepino(1,2-b)phthalazine-1,5(2H)-dione, 3,4,7,12-tetrahydro-3-(2-methoxyethyl)-
1H-[1,2,5]Triazepino[1,2-b]phthalazine-1,5(2H)-dione, 3,4,7,12-tetrahydro-3-(2-methoxyethyl)- [ACD/Index Name]
3-(2-methoxy-ethyl)-2,3,4,5,7,12-hexahydro-1H-(1,2,5)triazepino(1,2-b)phthalazin-1,5-dione
3-(2-Méthoxyéthyl)-3,4,7,12-tétrahydro-1H-[1,2,5]triazépino[1,2-b]phtalazine-1,5(2H)-dione [French] [ACD/IUPAC Name]
3-(2-Methoxyethyl)-3,4,7,12-tetrahydro-1H-[1,2,5]triazepino[1,2-b]phthalazin-1,5(2H)-dion [German] [ACD/IUPAC Name]
3-(2-Methoxyethyl)-3,4,7,12-tetrahydro-1H-[1,2,5]triazepino[1,2-b]phthalazine-1,5(2H)-dione [ACD/IUPAC Name]
3,4,7,12-Tetrahydro-3-(2-methoxyethyl)-1H-(1,2,5)triazepino(1,2-b)phthalazine-1,5(2H)-dione
28957BE992
3-(2-METHOXYETHYL)-1H,2H,3H,4H,5H,7H,12H-[1,2,5]TRIAZEPINO[1,2-B]PHTHALAZINE-1,5-DIONE
3-(2-METHOXY-ETHYL)-2,3,4,5,7,12-HEXAHYDRO-1H-(1,2,5)TRIAZEPINO[1,2-B]PHTHALAZIN-1,5-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS129301 [DBID]
AIDS-129301 [DBID]
NSC 340348 [DBID]
NSC340348 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 424.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.7±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 78.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.17
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.24
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.47
Polar Surface Area: 53 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 219.4±5.0 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) =  -0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.28E-007 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):  3235
       log Kow used: -0.78 (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 :   3.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.130E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.78  (KowWin est)
  Log Kaw used:  -11.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0572
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1326  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1718
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1600
 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):  1.71E-005 Pa (1.28E-007 mm Hg)
  Log Koa (Koawin est  ): 11.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.0286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.864 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.696 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.8300 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  340.2
      Log Koc:  2.532 

 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: -0.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.854E+010  hours   (1.189E+009 days)
    Half-Life from Model Lake : 3.113E+011  hours   (1.297E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.99e-006       1.8          1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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