ChemSpider 2D Image | Dimethyl 7-(4-nitrophenyl)-2,4a,5,9-tetrahydro[1,3]dioxepino[5,6-d]pyridazine-1,4-dicarboxylate | C17H17N3O8

Dimethyl 7-(4-nitrophenyl)-2,4a,5,9-tetrahydro[1,3]dioxepino[5,6-d]pyridazine-1,4-dicarboxylate

  • Molecular FormulaC17H17N3O8
  • Average mass391.332 Da
  • Monoisotopic mass391.101563 Da
  • ChemSpider ID2381522

More details:

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

[1,3]Dioxepino[5,6-d]pyridazine-1,4-dicarboxylic acid, 2,4a,5,9-tetrahydro-7-(4-nitrophenyl)-, dimethyl ester [ACD/Index Name]
7-(4-Nitrophényl)-2,4a,5,9-tétrahydro[1,3]dioxépino[5,6-d]pyridazine-1,4-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 7-(4-nitrophenyl)-2,4a,5,9-tetrahydro[1,3]dioxepino[5,6-d]pyridazine-1,4-dicarboxylate [ACD/IUPAC Name]
Dimethyl-7-(4-nitrophenyl)-2,4a,5,9-tetrahydro[1,3]dioxepino[5,6-d]pyridazin-1,4-dicarboxylat [German] [ACD/IUPAC Name]

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

BAS 01237113 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 571.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.1±32.9 °C
Index of Refraction: 1.643
Molar Refractivity: 91.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.78
ACD/KOC (pH 5.5): 239.23
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.78
ACD/KOC (pH 7.4): 239.23
Polar Surface Area: 141 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 254.2±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-011  (Modified Grain method)
    Subcooled liquid VP: 5.79E-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):  433.8
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14984 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.938E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -12.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0902
   Biowin2 (Non-Linear Model)     :   0.0228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1266
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2571
 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):  7.72E-007 Pa (5.79E-009 mm Hg)
  Log Koa (Koawin est  ): 13.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89 
       Octanol/air (Koa) model:  4.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.2707 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.13
      Log Koc:  1.876 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.071E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.607  years  
  Kb Half-Life at pH 7:     106.073  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.202E+011  hours   (9.175E+009 days)
    Half-Life from Model Lake : 2.402E+012  hours   (1.001E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.63e-005       1.39         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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