ChemSpider 2D Image | 3-Methoxy-2-{[(2E)-3-phenyl-2-propen-1-yl]oxy}benzaldehyde | C17H16O3

3-Methoxy-2-{[(2E)-3-phenyl-2-propen-1-yl]oxy}benzaldehyde

  • Molecular FormulaC17H16O3
  • Average mass268.307 Da
  • Monoisotopic mass268.109955 Da
  • ChemSpider ID1665912
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Methoxy-2-{[(2E)-3-phenyl-2-propen-1-yl]oxy}benzaldehyd [German] [ACD/IUPAC Name]
3-Methoxy-2-{[(2E)-3-phenyl-2-propen-1-yl]oxy}benzaldehyde [ACD/IUPAC Name]
3-Méthoxy-2-{[(2E)-3-phényl-2-propén-1-yl]oxy}benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-methoxy-2-[[(2E)-3-phenyl-2-propen-1-yl]oxy]- [ACD/Index Name]
133495-64-4 [RN]
2-((2E)-3-phenylprop-2-enyloxy)-3-methoxybenzaldehyde
3-Methoxy-2-(3-phenyl-allyloxy)-benzaldehyde
3-methoxy-2-[(3-phenyl-2-propen-1-yl)oxy]benzaldehyde
3-methoxy-2-[(E)-3-phenylprop-2-enoxy]benzaldehyde
3-methoxy-2-{[(2E)-3-phenylprop-2-en-1-yl]oxy}benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04054574 [DBID]
ZINC02875411 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 449.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 217.7±13.8 °C
Index of Refraction: 1.615
Molar Refractivity: 81.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 274.22
ACD/KOC (pH 5.5): 1935.54
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 274.22
ACD/KOC (pH 7.4): 1935.54
Polar Surface Area: 36 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 234.5±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-006  (Modified Grain method)
    Subcooled liquid VP: 1.84E-005 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):  10.01
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9671 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-009  atm-m3/mole
   Group Method:   4.45E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.749E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -6.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2963
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8164  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8437
   Biowin6 (MITI Non-Linear Model):   0.8370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5688
 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):  0.00245 Pa (1.84E-005 mm Hg)
  Log Koa (Koawin est  ): 10.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.0147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0423 
       Mackay model           :  0.0891 
       Octanol/air (Koa) model:  0.541 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0731 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  98.6731 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.409 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.301 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): 0.0657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2360
      Log Koc:  3.373 

 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 = 2.249 (BCF = 177.5)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2157  hours   (89.87 days)
    Half-Life from Model Lake : 2.367E+004  hours   (986.1 days)

 Removal In Wastewater Treatment:
    Total removal:              22.97  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0707          1.66         1000       
   Water     17.3            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  2.74            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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