ChemSpider 2D Image | satigrel | C20H19NO4

satigrel

  • Molecular FormulaC20H19NO4
  • Average mass337.369 Da
  • Monoisotopic mass337.131409 Da
  • ChemSpider ID59322

More details:






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

111753-73-2 [RN]
4-Cyan-5,5-bis(4-methoxyphenyl)-4-pentensäure [German] [ACD/IUPAC Name]
4-Cyano-5,5-bis(4-methoxyphenyl)-4-pentenoic acid [ACD/IUPAC Name]
4-cyano-5,5-bis(4-methoxyphenyl)pent-4-enoic acid
4-Pentenoic acid, 4-cyano-5,5-bis(4-methoxyphenyl)- [ACD/Index Name]
Acide 4-cyano-5,5-bis(4-méthoxyphényl)-4-penténoïque [French] [ACD/IUPAC Name]
satigrel [INN]
satigrel [French] [INN]
satigrel [Spanish] [INN]
satigrelum [Latin] [INN]
More...

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

CCRIS 7283 [DBID]
E 5510 [DBID]
E-5510 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 581.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 305.6±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 81.60
ACD/KOC (pH 5.5): 373.66
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 6.03
Polar Surface Area: 80 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 282.2±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-010  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  16.54
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.746 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.361E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -12.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2304
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8356  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5171
   Biowin6 (MITI Non-Linear Model):   0.2073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5083
 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):  3.21E-006 Pa (2.41E-008 mm Hg)
  Log Koa (Koawin est  ): 15.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  716 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2239 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.063 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.190000 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.358 Hrs
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1943
      Log Koc:  3.289 

 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: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.218E+010  hours   (3.007E+009 days)
    Half-Life from Model Lake : 7.874E+011  hours   (3.281E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       5.91e-006       1.85         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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