ChemSpider 2D Image | 1,3,5-Trimethoxy-2-[(1E)-1-propenyl]benzene | C12H16O3

1,3,5-Trimethoxy-2-[(1E)-1-propenyl]benzene

  • Molecular FormulaC12H16O3
  • Average mass208.254 Da
  • Monoisotopic mass208.109940 Da
  • ChemSpider ID558532

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3,5-Trimethoxy-2-[(1E)-1-propen-1-yl]benzene [ACD/IUPAC Name]
1,3,5-Triméthoxy-2-[(1E)-1-propén-1-yl]benzène [French] [ACD/IUPAC Name]
1,3,5-Trimethoxy-2-[(1E)-1-propen-1-yl]benzol [German] [ACD/IUPAC Name]
1,3,5-Trimethoxy-2-[(1E)-1-propenyl]benzene
1,3,5-Trimethoxy-2-[(1E)-prop-1-en-1-yl]benzene
Benzene, 1,3,5-trimethoxy-2-[(1E)-1-propen-1-yl]- [ACD/Index Name]
benzene, 1,3,5-trimethoxy-2-[(1E)-1-propenyl]-
1,3,5-Trimethoxy-2-propenylbenzene
1,3,5-Trimethoxy-2-propenyl-benzene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 332.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 111.5±23.8 °C
Index of Refraction: 1.526
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.50
ACD/KOC (pH 5.5): 632.65
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.50
ACD/KOC (pH 7.4): 632.65
Polar Surface Area: 28 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 202.4±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00155  (Modified Grain method)
    Subcooled liquid VP: 0.00374 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):  36.86
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-007  atm-m3/mole
   Group Method:   1.47E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -4.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0441
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7786  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7087
   Biowin6 (MITI Non-Linear Model):   0.7019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7139
 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):  0.499 Pa (0.00374 mm Hg)
  Log Koa (Koawin est  ): 7.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-006 
       Octanol/air (Koa) model:  2.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000217 
       Mackay model           :  0.000481 
       Octanol/air (Koa) model:  0.0019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.0248 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 266.6248 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.731 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.884 Min (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 =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1578
      Log Koc:  3.198 

 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 = 2.034 (BCF = 108.1)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.00147 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.047  hours
    Half-Life from Model Lake :      143.3  hours   (5.973 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    11.69  percent
    Total to Air:               32.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.103           0.795        1000       
   Water     12.6            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 685 hr

Click to predict properties on the Chemicalize site


Advertisement