ChemSpider 2D Image | 3,5-Dipropoxyphenol | C12H18O3

3,5-Dipropoxyphenol

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID107077

More details:

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

248-974-8 [EINECS]
28334-99-8 [RN]
3,5-Dipropoxyphenol [ACD/IUPAC Name]
3,5-Dipropoxyphenol [German] [ACD/IUPAC Name]
3,5-Dipropoxyphénol [French] [ACD/IUPAC Name]
Phenol, 3,5-dipropoxy- [ACD/Index Name]
"3,5-DIPROPOXYPHENOL"
[28334-99-8] [RN]
MFCD00143077 [MDL number]
phloroglucinol dipropyl ether

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

CCRIS 4693 [DBID]
ZINC02512416 [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: 346.3±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.4±3.0 kJ/mol
    Flash Point: 163.3±22.3 °C
    Index of Refraction: 1.506
    Molar Refractivity: 60.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 134.36
    ACD/KOC (pH 5.5): 1161.44
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 132.62
    ACD/KOC (pH 7.4): 1146.43
    Polar Surface Area: 39 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 36.1±3.0 dyne/cm
    Molar Volume: 201.9±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000327 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):  114.9
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-009  atm-m3/mole
   Group Method:   1.58E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.666E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -6.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0271
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7644
   Biowin6 (MITI Non-Linear Model):   0.8464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9314
 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):  0.0436 Pa (0.000327 mm Hg)
  Log Koa (Koawin est  ): 10.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-005 
       Octanol/air (Koa) model:  0.00431 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00248 
       Mackay model           :  0.00547 
       Octanol/air (Koa) model:  0.256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.0282 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1571
      Log Koc:  3.196 

 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 = 2.102 (BCF = 126.5)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      538.8  hours   (22.45 days)
    Half-Life from Model Lake :       6000  hours   (250 days)

 Removal In Wastewater Treatment:
    Total removal:              16.70  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.41  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0523          1.16         1000       
   Water     17.8            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  1.79            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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