ChemSpider 2D Image | R-125690 | C18H20FNO3S

R-125690

  • Molecular FormulaC18H20FNO3S
  • Average mass349.420 Da
  • Monoisotopic mass349.114807 Da
  • ChemSpider ID5293758

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2Z)-{(4R)-1-[(1S)-2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-3-piperidinylidene}acetic acid [ACD/IUPAC Name]
(2Z)-{(4R)-1-[(1S)-2-Cyclopropyl-1-(2-fluorphenyl)-2-oxoethyl]-4-sulfanyl-3-piperidinyliden}essigsäure [German] [ACD/IUPAC Name]
866761-71-9 [RN]
Acetic acid, 2-[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-mercapto-3-piperidinylidene]-, (2Z)- [ACD/Index Name]
Acide (2Z)-{(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophényl)-2-oxoéthyl]-4-sulfanyl-3-pipéridinylidène}acétique [French] [ACD/IUPAC Name]
QP6CO5BO8X
R-125690
(2Z)-2-[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-keto-ethyl]-4-mercapto-3-piperidylidene]acetic acid
(2Z)-2-[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-mercapto-3-piperidinylidene]acetic acid
(2Z)-2-[(4R)-1-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxo-ethyl]-4-sulfanyl-3-piperidylidene]acetic acid
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 513.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 264.3±30.1 °C
Index of Refraction: 1.619
Molar Refractivity: 91.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 12.90
ACD/LogD (pH 7.4): -0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 260.7±5.0 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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-013  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  842.2
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  438.08 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.848E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -12.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3545
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1074  (months      )
   Biowin4 (Primary Survey Model) :   3.4324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0569
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3872
 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):  2.09E-007 Pa (1.57E-009 mm Hg)
  Log Koa (Koawin est  ): 14.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.3 
       Octanol/air (Koa) model:  25.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.5245 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.692 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2240
      Log Koc:  3.350 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.524E+011  hours   (6.351E+009 days)
    Half-Life from Model Lake : 1.663E+012  hours   (6.929E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       9.27e-005       1.01         1000       
   Water     35.1            1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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