ChemSpider 2D Image | Methyl 4-hydroxyhydrocinnamate | C10H12O3

Methyl 4-hydroxyhydrocinnamate

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID72006

More details:

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

3-(4-Hydroxyphényl)propanoate de méthyle [French] [ACD/IUPAC Name]
3-(4-Hydroxyphenyl)propionic acid methyl ester
5597-50-2 [RN]
Benzenepropanoic acid, 4-hydroxy-, methyl ester [ACD/Index Name]
Methyl 3-(4-hydroxyphenyl)propanoate [ACD/IUPAC Name]
Methyl 3-(4-Hydroxyphenyl)propionate
Methyl 3-(p-hydroxyphenyl)propionate
Methyl 4-hydroxyhydrocinnamate
Methyl p-hydroxyhydrocinnamate
Methyl-3-(4-hydroxyphenyl)propanoat [German] [ACD/IUPAC Name]

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

AI3-31900 [DBID]
MFCD00071577 [DBID]
ZINC00389717 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 228.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 124.0±13.2 °C
Index of Refraction: 1.532
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.32
ACD/KOC (pH 5.5): 222.06
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.27
ACD/KOC (pH 7.4): 221.35
Polar Surface Area: 47 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 157.2±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000555  (Modified Grain method)
    Subcooled liquid VP: 0.00153 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):  3416
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8314.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-009  atm-m3/mole
   Group Method:   4.25E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.852E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -7.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0064
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7879  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6110
   Biowin6 (MITI Non-Linear Model):   0.7432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5316
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.204 Pa (0.00153 mm Hg)
  Log Koa (Koawin est  ): 9.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-005 
       Octanol/air (Koa) model:  0.000377 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000531 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.0293 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4657 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  418.4
      Log Koc:  2.622 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.515E-002  L/mol-sec
  Kb Half-Life at pH 8:      94.207  days   
  Kb Half-Life at pH 7:       2.579  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.911 (BCF = 8.141)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.849E+006  hours   (7.706E+004 days)
    Half-Life from Model Lake : 2.017E+007  hours   (8.406E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.00796         6.05         1000       
   Water     22              360          1000       
   Soil      78              720          1000       
   Sediment  0.0858          3.24e+003    0          
     Persistence Time: 713 hr


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