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Search term: MF = 'C_{20}H_{16}O_{3}S'
ChemSpider 2D Image | (2E)-3-[3-(benzyloxy)phenyl]-2-thien-2-ylacrylic acid | C20H16O3S

(2E)-3-[3-(benzyloxy)phenyl]-2-thien-2-ylacrylic acid

  • Molecular FormulaC20H16O3S
  • Average mass336.404 Da
  • Monoisotopic mass336.082001 Da
  • ChemSpider ID5018406

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[3-(Benzyloxy)phenyl]-2-(2-thienyl)acrylic acid [ACD/IUPAC Name]
(2E)-3-[3-(Benzyloxy)phenyl]-2-(2-thienyl)acrylsäure [German] [ACD/IUPAC Name]
(2E)-3-[3-(benzyloxy)phenyl]-2-thien-2-ylacrylic acid
2-Thiopheneacetic acid, α-[[3-(phenylmethoxy)phenyl]methylene]-, (αE)- [ACD/Index Name]
Acide (2E)-3-[3-(benzyloxy)phényl]-2-(2-thiényl)acrylique [French] [ACD/IUPAC Name]
3-[3-(benzyloxy)phenyl]-2-(thiophen-2-yl)prop-2-enoic acid
852851-88-8 [RN]
MFCD06655669 [MDL number]
MFCD13294967

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

Density: 1.3±0.1 g/cm3
Boiling Point: 484.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 246.9±27.3 °C
Index of Refraction: 1.674
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 45.58
ACD/KOC (pH 5.5): 139.06
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 4.57
Polar Surface Area: 75 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 261.3±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-010  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  0.4169
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.893E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -10.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9201
   Biowin2 (Non-Linear Model)     :   0.9489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7842  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8300  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1368
   Biowin6 (MITI Non-Linear Model):   0.0328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1930
 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):  6.45E-006 Pa (4.84E-008 mm Hg)
  Log Koa (Koawin est  ): 15.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  1.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.6543 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.817 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.891E+004
      Log Koc:  4.461 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.159E+008  hours   (2.983E+007 days)
    Half-Life from Model Lake :  7.81E+009  hours   (3.254E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.000504        0.839        1000       
   Water     9.78            360          1000       
   Soil      62.6            720          1000       
   Sediment  27.6            3.24e+003    0          
     Persistence Time: 1.04e+003 hr

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