ChemSpider 2D Image | 1,2-Dipropoxybenzene | C12H18O2


  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID192191

More details:

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

1,2-Dipropoxybenzene [ACD/IUPAC Name]
1,2-Dipropoxybenzène [French] [ACD/IUPAC Name]
1,2-Dipropoxybenzol [German] [ACD/IUPAC Name]
Benzene, 1,2-dipropoxy- [ACD/Index Name]
6280-98-4 [RN]
68966-52-9 [RN]
MFCD00059401 [MDL number]

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

NSC6192 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 235.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 74.1±18.0 °C
Index of Refraction: 1.483
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.34
ACD/KOC (pH 5.5): 1288.65
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.34
ACD/KOC (pH 7.4): 1288.65
Polar Surface Area: 18 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 203.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00874  (Modified Grain method)
    Subcooled liquid VP: 0.0116 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):  39.23
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-005  atm-m3/mole
   Group Method:   1.28E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.695E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -2.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9189
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7560
   Biowin6 (MITI Non-Linear Model):   0.8581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7552
 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):  1.55 Pa (0.0116 mm Hg)
  Log Koa (Koawin est  ): 6.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-006 
       Octanol/air (Koa) model:  4.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-005 
       Mackay model           :  0.000155 
       Octanol/air (Koa) model:  3.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4893 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.250 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  990.3
      Log Koc:  2.996 

 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 = 2.074 (BCF = 118.5)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.0128 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.486  hours
    Half-Life from Model Lake :      133.1  hours   (5.545 days)

 Removal In Wastewater Treatment:
    Total removal:              84.58  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     9.61  percent
    Total to Air:               74.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.33            6.5          1000       
   Water     27.5            900          1000       
   Soil      67.7            1.8e+003     1000       
   Sediment  2.52            8.1e+003     0          
     Persistence Time: 288 hr


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