3-(4-Methoxyphenyl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl diethylcarbamate

Molecular FormulaC₂₂H₂₀F₃NO₅
Average mass435.393 Da
Monoisotopic mass435.129364 Da
ChemSpider ID1251772

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Names and Synonyms

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

3-(4-Methoxyphenyl)-4-oxo-2-(trifluormethyl)-4H-chromen-7-yl-diethylcarbamat [German] [ACD/IUPAC Name]

3-(4-Methoxyphenyl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl diethylcarbamate [ACD/IUPAC Name]

Carbamic acid, N,N-diethyl-, 3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)-4H-1-benzopyran-7-yl ester [ACD/Index Name]

Diéthylcarbamate de 3-(4-méthoxyphényl)-4-oxo-2-(trifluorométhyl)-4H-chromén-7-yle [French] [ACD/IUPAC Name]

[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] N,N-diethylcarbamate

3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl N,N-diethylcarbamate

637752-75-1 [RN]

Diethyl-carbamic acid 3-(4-methoxy-phenyl)-4-oxo-2-trifluoromethyl-4H-chromen-7-yl ester

N,N-diethyl[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yloxy]carboxamide

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	494.2±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	76.1±3.0 kJ/mol
Flash Point:	252.7±28.7 °C
Index of Refraction:	1.549
Molar Refractivity:	104.6±0.3 cm³
#H bond acceptors:	6
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	5.84
ACD/LogD (pH 5.5):	4.69
ACD/BCF (pH 5.5):	2169.88
ACD/KOC (pH 5.5):	8507.79
ACD/LogD (pH 7.4):	4.69
ACD/BCF (pH 7.4):	2169.88
ACD/KOC (pH 7.4):	8507.79
Polar Surface Area:	65 Å²
Polarizability:	41.5±0.5 10^-24cm³
Surface Tension:	43.6±3.0 dyne/cm
Molar Volume:	328.7±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 8.08E-008 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):  0.07761
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0083242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.677E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -10.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3700
   Biowin2 (Non-Linear Model)     :   0.0221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5386  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0913
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0545
 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):  1.08E-005 Pa (8.08E-008 mm Hg)
  Log Koa (Koawin est  ): 15.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.278 
       Octanol/air (Koa) model:  1.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.8685 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2963
      Log Koc:  3.472 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.625E-006  L/mol-sec
  Kb Half-Life at pH 8:    2281.877  years  
  Kb Half-Life at pH 7: 2.282E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.405 (BCF = 254)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.009E+009  hours   (8.372E+007 days)
    Half-Life from Model Lake : 2.192E+010  hours   (9.133E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       1.33e-005       1.4          1000       
   Water     2.69            4.32e+003    1000       
   Soil      80.3            8.64e+003    1000       
   Sediment  17              3.89e+004    0          
     Persistence Time: 9.79e+003 hr

Click to predict properties on the Chemicalize site

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3-(4-Methoxyphenyl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl diethylcarbamate

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