ChemSpider 2D Image | Terflavoxate | C26H29NO4

Terflavoxate

  • Molecular FormulaC26H29NO4
  • Average mass419.513 Da
  • Monoisotopic mass419.209656 Da
  • ChemSpider ID119569

More details:

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

1,1-Dimethyl-2-piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate
2-Methyl-1-(1-piperidinyl)-2-propanyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate [ACD/IUPAC Name]
2-Methyl-1-(1-piperidinyl)-2-propanyl-3-methyl-4-oxo-2-phenyl-4H-chromen-8-carboxylat [German] [ACD/IUPAC Name]
3-Méthyl-4-oxo-2-phényl-4H-chromène-8-carboxylate de 2-méthyl-1-(1-pipéridinyl)-2-propanyle [French] [ACD/IUPAC Name]
4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 1,1-dimethyl-2-(1-piperidinyl)ethyl ester [ACD/Index Name]
86433-40-1 [RN]
NKF031O02G
Terflavoxate [INN]
Terflavoxate [INN]
(2-methyl-1-piperidin-1-ylpropan-2-yl) 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6466 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.3±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 119.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 27.42
ACD/KOC (pH 5.5): 75.86
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 1398.91
ACD/KOC (pH 7.4): 3869.59
Polar Surface Area: 56 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 358.3±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-011  (Modified Grain method)
    Subcooled liquid VP: 9.18E-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):  0.9013
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.471E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -10.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1204
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9362  (months      )
   Biowin4 (Primary Survey Model) :   3.0029  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1187
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3426
 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):  1.22E-006 Pa (9.18E-009 mm Hg)
  Log Koa (Koawin est  ): 16.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45 
       Octanol/air (Koa) model:  2.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.0682 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.635000 E-17 cm3/molecule-sec
      Half-Life =     0.078 Days (at 7E11 mol/cm3)
      Half-Life =      1.879 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.292E+004
      Log Koc:  4.111 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.456E-004  L/mol-sec
  Kb Half-Life at pH 8:      29.457  years  
  Kb Half-Life at pH 7:     294.572  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.283 (BCF = 1920)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.537E+009  hours   (1.474E+008 days)
    Half-Life from Model Lake : 3.859E+010  hours   (1.608E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.000174        0.743        1000       
   Water     5.49            1.44e+003    1000       
   Soil      70.4            2.88e+003    1000       
   Sediment  24.1            1.3e+004     0          
     Persistence Time: 3.7e+003 hr

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