ChemSpider 2D Image | Ethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-[(3-methylbutanoyl)amino]alaninate | C19H26F3N3O4S

Ethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-[(3-methylbutanoyl)amino]alaninate

  • Molecular FormulaC19H26F3N3O4S
  • Average mass449.488 Da
  • Monoisotopic mass449.159607 Da
  • ChemSpider ID2947385

More details:

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

Alanine, N-[3-(aminocarbonyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]-3,3,3-trifluoro-2-[(3-methyl-1-oxobutyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-[(3-methylbutanoyl)amino]alaninate [ACD/IUPAC Name]
Ethyl-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluor-2-[(3-methylbutanoyl)amino]alaninat [German] [ACD/IUPAC Name]
N-(3-Carbamoyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-3,3,3-trifluoro-2-[(3-méthylbutanoyl)amino]alaninate d'éthyle [French] [ACD/IUPAC Name]
2-(3-Carbamoyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylamino)-3,3,3-trifluoro-2-(3-methyl-butyrylamin o)-propionic acid ethyl ester
2-[(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(isovalerylamino)propionic acid ethyl ester
352317-05-6 [RN]
AC1MW01O
AGN-PC-0KA7I6
AKOS003320040
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-389/13595001 [DBID]
MLS000554177 [DBID]
SMR000146494 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 568.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.7±30.1 °C
    Index of Refraction: 1.547
    Molar Refractivity: 107.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 7.17
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1543.89
    ACD/KOC (pH 5.5): 6668.22
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1543.85
    ACD/KOC (pH 7.4): 6668.05
    Polar Surface Area: 139 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 338.7±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-013  (Modified Grain method)
    Subcooled liquid VP: 1.36E-010 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):  0.5157
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.897E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -11.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2993
   Biowin2 (Non-Linear Model)     :   0.1133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2279  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1658  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0886
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5761
 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):  1.81E-008 Pa (1.36E-010 mm Hg)
  Log Koa (Koawin est  ): 15.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  165 
       Octanol/air (Koa) model:  303 
   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 = 215.5476 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4806
      Log Koc:  3.682 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.423 (BCF = 265)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.444E+009  hours   (2.268E+008 days)
    Half-Life from Model Lake : 5.939E+010  hours   (2.475E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.00314         1.19         1000       
   Water     4.61            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  2.32            3.89e+004    0          
     Persistence Time: 6.77e+003 hr

    Click to predict properties on the Chemicalize site


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