ChemSpider 2D Image | MFCD02671125 | C25H30O7

MFCD02671125

  • Molecular FormulaC25H30O7
  • Average mass442.501 Da
  • Monoisotopic mass442.199158 Da
  • ChemSpider ID4859942

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-{4-[3-(4-Acétyl-3-hydroxy-2-propylphénoxy)propoxy]-3-méthoxyphényl}acrylate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-methoxyphenyl]-, methyl ester, (2E)- [ACD/Index Name]
methyl (2E)-3-{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-methoxyphenyl}-2-propenoate
Methyl (2E)-3-{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-methoxyphenyl}acrylate [ACD/IUPAC Name]
Methyl-(2E)-3-{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-methoxyphenyl}acrylat [German] [ACD/IUPAC Name]
MFCD02671125
ME 3-(4-(3-(4-ACETYL-3-HYDROXY-2-PROPYLPHENOXY)PROPOXY)-3-METHOXYPHENYL)ACRYLATE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 608.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 201.6±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 123.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1246.98
ACD/KOC (pH 5.5): 5722.86
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1245.40
ACD/KOC (pH 7.4): 5715.62
Polar Surface Area: 91 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 379.1±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-012  (Modified Grain method)
    Subcooled liquid VP: 2.05E-010 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):  0.08033
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36694 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-014  atm-m3/mole
   Group Method:   8.29E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.408E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -11.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2841
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1462  (months      )
   Biowin4 (Primary Survey Model) :   3.6186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7041
   Biowin6 (MITI Non-Linear Model):   0.4541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2705
 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):  2.73E-008 Pa (2.05E-010 mm Hg)
  Log Koa (Koawin est  ): 17.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  6.28E+004 
   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 = 239.4711 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 242.1311 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.536 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.530 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.363E+004
      Log Koc:  4.971 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.199E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.831  years  
  Kb Half-Life at pH 7:      18.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.874 (BCF = 748.2)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.401E+010  hours   (1E+009 days)
    Half-Life from Model Lake : 2.619E+011  hours   (1.091E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.000926        1.03         1000       
   Water     3.24            1.44e+003    1000       
   Soil      54.7            2.88e+003    1000       
   Sediment  42.1            1.3e+004     0          
     Persistence Time: 4.61e+003 hr

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