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ChemSpider 2D Image | AUY954 | C25H20F3NO2S

AUY954

  • Molecular FormulaC25H20F3NO2S
  • Average mass455.492 Da
  • Monoisotopic mass455.116669 Da
  • ChemSpider ID9434609

More details:

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

820240-77-5 [RN]
AUY954
N-({2-[2-(Trifluormethyl)-4-biphenylyl]-1-benzothiophen-5-yl}methyl)-β-alanin [German] [ACD/IUPAC Name]
N-({2-[2-(Trifluoromethyl)-4-biphenylyl]-1-benzothiophen-5-yl}methyl)-β-alanine [ACD/IUPAC Name]
N-({2-[2-(Trifluorométhyl)-4-biphénylyl]-1-benzothiophén-5-yl}méthyl)-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[[2-[2-(trifluoromethyl)[1,1'-biphenyl]-4-yl]benzo[b]thien-5-yl]methyl]- [ACD/Index Name]
3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid
820240-77-5 (free base)
AUY 954
AUY-954
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: 646.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 344.7±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 120.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.42
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 152.19
ACD/KOC (pH 5.5): 247.18
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 152.05
ACD/KOC (pH 7.4): 246.94
Polar Surface Area: 78 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 346.4±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-016  (Modified Grain method)
    Subcooled liquid VP: 6.23E-013 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):  0.01051
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -11.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3649
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0907  (months      )
   Biowin4 (Primary Survey Model) :   3.3499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2346
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3178
 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):  8.31E-011 Pa (6.23E-013 mm Hg)
  Log Koa (Koawin est  ): 15.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E+004 
       Octanol/air (Koa) model:  619 
   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 =  82.7758 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.551 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    :  5.803E+006
      Log Koc:  6.764 

 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: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.471E+010  hours   (1.446E+009 days)
    Half-Life from Model Lake : 3.787E+011  hours   (1.578E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.0657          3.1          1000       
   Water     13              1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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