ChemSpider 2D Image | THYMOL TRIMETHOXYCINNAMATE | C22H26O5

THYMOL TRIMETHOXYCINNAMATE

  • Molecular FormulaC22H26O5
  • Average mass370.439 Da
  • Monoisotopic mass370.178009 Da
  • ChemSpider ID1795683

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3,4,5-Triméthoxyphényl)acrylate de 2-isopropyl-5-méthylphényle [French] [ACD/IUPAC Name]
2-Isopropyl-5-methylphenyl (2E)-3-(3,4,5-trimethoxyphenyl)acrylate [ACD/IUPAC Name]
2-Isopropyl-5-methylphenyl-(2E)-3-(3,4,5-trimethoxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-, 5-methyl-2-(1-methylethyl)phenyl ester, (2E)- [ACD/Index Name]
504394-57-4 [RN]
THYMOL TRIMETHOXYCINNAMATE
(2-isopropyl-5-methyl-phenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
(2-isopropyl-5-methyl-phenyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
(5-methyl-2-propan-2-ylphenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
(5-methyl-2-propan-2-yl-phenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D8643OL0EL [DBID]
UNII:D8643OL0EL [DBID]
UNII-D8643OL0EL [DBID]
ZINC03289155 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 512.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 222.4±30.2 °C
Index of Refraction: 1.556
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2551.13
ACD/KOC (pH 5.5): 9552.90
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2551.13
ACD/KOC (pH 7.4): 9552.90
Polar Surface Area: 54 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 334.3±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-008  (Modified Grain method)
    Subcooled liquid VP: 6.33E-007 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):  0.2102
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.545E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -7.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2504
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1967  (months      )
   Biowin4 (Primary Survey Model) :   3.6365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6267
   Biowin6 (MITI Non-Linear Model):   0.3941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0668
 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):  8.44E-005 Pa (6.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.8248 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 226.4848 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.573 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.567 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]
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.602E+004
      Log Koc:  4.881 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.030E-001  L/mol-sec
  Kb Half-Life at pH 8:      77.872  days   
  Kb Half-Life at pH 7:       2.132  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.218 (BCF = 1651)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.657E+006  hours   (6.905E+004 days)
    Half-Life from Model Lake : 1.808E+007  hours   (7.533E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.00518         1.1          1000       
   Water     6.37            1.44e+003    1000       
   Soil      70              2.88e+003    1000       
   Sediment  23.6            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

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