ChemSpider 2D Image | ZK216348 | C24H23F3N2O5

ZK216348

  • Molecular FormulaC24H23F3N2O5
  • Average mass476.445 Da
  • Monoisotopic mass476.155914 Da
  • ChemSpider ID7980764

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

4-(2,3-Dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-1H-2,3-benzoxazin-6-yl)-2-(trifluormethyl)pentanamid [German] [ACD/IUPAC Name]
4-(2,3-Dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-1H-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide [ACD/IUPAC Name]
4-(2,3-Dihydro-1-benzofuran-7-yl)-2-hydroxy-4-méthyl-N-(4-méthyl-1-oxo-1H-2,3-benzoxazin-6-yl)-2-(trifluorométhyl)pentanamide [French] [ACD/IUPAC Name]
669073-68-1 [RN]
7-Benzofuranbutanamide, 2,3-dihydro-α-hydroxy-γ,γ-dimethyl-N-(4-methyl-1-oxo-1H-2,3-benzoxazin-6-yl)-α-(trifluoromethyl)- [ACD/Index Name]
8BY7XK862L
ZK216348
ZK-216348
(+)-4-(2,3-dihydrobenzofuran-7-yl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-1H-benzo[d][1,2]oxazin-6-yl)-2-(trifluoromethyl)pentanamide
(+)-ZK 216348
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 329825761 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.590
Molar Refractivity: 115.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 683.34
ACD/KOC (pH 5.5): 3720.74
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 682.21
ACD/KOC (pH 7.4): 3714.60
Polar Surface Area: 97 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 340.9±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-017  (Modified Grain method)
    Subcooled liquid VP: 3.54E-014 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):  0.04537
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -9.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5048
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1462  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7747  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2565
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6171
 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):  4.72E-012 Pa (3.54E-014 mm Hg)
  Log Koa (Koawin est  ): 14.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36E+005 
       Octanol/air (Koa) model:  68.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.0714 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.317 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.499998 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.038 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1789
      Log Koc:  3.253 

 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 = 3.221 (BCF = 1663)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.183E+008  hours   (4.931E+006 days)
    Half-Life from Model Lake : 1.291E+009  hours   (5.379E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.00346         0.433        1000       
   Water     4.12            4.32e+003    1000       
   Soil      71.5            8.64e+003    1000       
   Sediment  24.4            3.89e+004    0          
     Persistence Time: 5.88e+003 hr

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