Found 1 result

Search term: BYEQRVQYSXFEQR-GORDUTHDSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 4-({2-[(1E)-1-Propen-1-yl]phenoxy}methyl)benzoic acid | C17H16O3

4-({2-[(1E)-1-Propen-1-yl]phenoxy}methyl)benzoic acid

  • Molecular FormulaC17H16O3
  • Average mass268.307 Da
  • Monoisotopic mass268.109955 Da
  • ChemSpider ID705078
  • Double-bond stereo - Double-bond stereo


More details:






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

4-({2-[(1E)-1-Propen-1-yl]phenoxy}methyl)benzoesäure [German] [ACD/IUPAC Name]
4-({2-[(1E)-1-Propen-1-yl]phenoxy}methyl)benzoic acid [ACD/IUPAC Name]
Acide 4-({2-[(1E)-1-propén-1-yl]phénoxy}méthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[(1E)-1-propen-1-yl]phenoxy]methyl]- [ACD/Index Name]
(E)-4-((2-(prop-1-en-1-yl)phenoxy)methyl)benzoic acid
4-({2-[(1E)-prop-1-en-1-yl]phenoxy}methyl)benzoic acid
4-(2-Propenyl-phenoxymethyl)-benzoic acid
4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]benzoic acid
4-{2-[(1E)-PROP-1-EN-1-YL]PHENOXYMETHYL}BENZOIC ACID
431916-19-7 [RN]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 451.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 166.4±18.9 °C
Index of Refraction: 1.623
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 115.02
ACD/KOC (pH 5.5): 433.00
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 3.27
ACD/KOC (pH 7.4): 12.29
Polar Surface Area: 47 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 227.6±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-007  (Modified Grain method)
    Subcooled liquid VP: 3.56E-006 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):  1.048
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-010  atm-m3/mole
   Group Method:   2.45E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.525E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -7.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9286
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6360  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5089
   Biowin6 (MITI Non-Linear Model):   0.3683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2823
 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):  0.000475 Pa (3.56E-006 mm Hg)
  Log Koa (Koawin est  ): 12.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00632 
       Octanol/air (Koa) model:  1.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7645 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  92.3645 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.514 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.390 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2445
      Log Koc:  3.388 

 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: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.914E+006  hours   (1.631E+005 days)
    Half-Life from Model Lake :  4.27E+007  hours   (1.779E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.00185         1.73         1000       
   Water     8.35            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  18.3            8.1e+003     0          
     Persistence Time: 2.19e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement