ChemSpider 2D Image | 4-Propylveratrole | C11H16O2

4-Propylveratrole

  • Molecular FormulaC11H16O2
  • Average mass180.243 Da
  • Monoisotopic mass180.115036 Da
  • ChemSpider ID109846

More details:

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

1,2-DIMETHOXY-4-N-PROPYLBENZENE
1,2-Dimethoxy-4-propylbenzene [ACD/IUPAC Name]
1,2-Diméthoxy-4-propylbenzène [French] [ACD/IUPAC Name]
1,2-Dimethoxy-4-propylbenzol [German] [ACD/IUPAC Name]
4-Propylveratrole
5888-52-8 [RN]
Benzene, 1,2-dimethoxy-4-propyl- [ACD/Index Name]
1,2 - Dimethoxy - 4 - propylbenzene
1,2-dimethoxy-4-propyl-benzene
3,4-dimethoxyphenylpropane
More...

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

V1O06LO267 [DBID]
AI3-20939 [DBID]
BRN 2556708 [DBID]
UNII:V1O06LO267 [DBID]
UNII-V1O06LO267 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 245.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 85.9±21.3 °C
Index of Refraction: 1.488
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.82
ACD/KOC (pH 5.5): 828.57
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.82
ACD/KOC (pH 7.4): 828.57
Polar Surface Area: 18 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 186.8±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0232  (Modified Grain method)
    Subcooled liquid VP: 0.028 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):  108.3
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-005  atm-m3/mole
   Group Method:   8.29E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.081E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -2.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9802
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6098  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5860
   Biowin6 (MITI Non-Linear Model):   0.6662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5713
 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):  3.73 Pa (0.028 mm Hg)
  Log Koa (Koawin est  ): 5.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-007 
       Octanol/air (Koa) model:  2.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.9E-005 
       Mackay model           :  6.43E-005 
       Octanol/air (Koa) model:  1.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3452 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.67E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  494
      Log Koc:  2.694 

 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 = 1.739 (BCF = 54.82)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00829 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.465  hours
    Half-Life from Model Lake :      128.6  hours   (5.356 days)

 Removal In Wastewater Treatment:
    Total removal:              77.27  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     4.45  percent
    Total to Air:               72.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.61            5.1          1000       
   Water     37.5            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 213 hr

Click to predict properties on the Chemicalize site


Advertisement