ChemSpider 2D Image | Metethoheptazine | C17H25NO2

Metethoheptazine

  • Molecular FormulaC17H25NO2
  • Average mass275.386 Da
  • Monoisotopic mass275.188538 Da
  • ChemSpider ID154060

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

1,3-Dimethyl-4-carbethoxy-4-phenylhexamethylenimin
1,3-Diméthyl-4-phényl-4-azépanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Azepine-4-carboxylic acid, hexahydro-1,3-dimethyl-4-phenyl-, ethyl ester [ACD/Index Name]
509-84-2 [RN]
Ethyl 1,3-dimethyl-4-phenyl-4-azepanecarboxylate [ACD/IUPAC Name]
Ethyl 1,3-dimethyl-4-phenyl-4-azepanylcarboxylat
Ethyl 1,3-Dimethyl-4-phenyl-4-azepanylcarboxylate
Ethyl 1,3-dimethyl-4-phenylazepane-4-carboxylate
Ethyl hexahydro-1,3-dimethyl-4-phenyl-1H-azepine-4-carboxylate
Ethyl-1,3-dimethyl-4-phenyl-4-azepancarboxylat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

570 [DBID]
Wy 535 [DBID]
Wy-535 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 355.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 112.8±18.8 °C
    Index of Refraction: 1.504
    Molar Refractivity: 80.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.84
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 6.45
    ACD/KOC (pH 7.4): 50.30
    Polar Surface Area: 30 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 34.9±3.0 dyne/cm
    Molar Volume: 272.0±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000128 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):  75.38
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.21 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.653E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -6.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5295
   Biowin2 (Non-Linear Model)     :   0.7370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2428  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4025
   Biowin6 (MITI Non-Linear Model):   0.1803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3134
 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):  0.0171 Pa (0.000128 mm Hg)
  Log Koa (Koawin est  ): 10.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.0031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00631 
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.5187 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.124E+004
      Log Koc:  4.051 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.680E-004  L/mol-sec
  Kb Half-Life at pH 8:      81.939  years  
  Kb Half-Life at pH 7:     819.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.331 (BCF = 214.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.749E+004  hours   (2396 days)
    Half-Life from Model Lake : 6.273E+005  hours   (2.614E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0572          2.55         1000       
   Water     14.3            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  2.93            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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