ChemSpider 2D Image | 1,3-Diphenoxybenzene | C18H14O2

1,3-Diphenoxybenzene

  • Molecular FormulaC18H14O2
  • Average mass262.303 Da
  • Monoisotopic mass262.099365 Da
  • ChemSpider ID69362

More details:

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

1,3-Diphenoxybenzene [ACD/IUPAC Name]
1,3-Diphénoxybenzène [French] [ACD/IUPAC Name]
1,3-Diphenoxybenzol [German] [ACD/IUPAC Name]
2054179 [Beilstein]
222-181-7 [EINECS]
3379-38-2 [RN]
Benzene, 1,3-diphenoxy- [ACD/Index Name]
MFCD00003036 [MDL number]
Resorcinol diphenyl ether
"1,3-DIPHENOXYBENZENE"|"1,3-DIPHENOXYBENZENE"
More...

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

232637_ALDRICH [DBID]
ChemDiv3_000025 [DBID]
EU-0033621 [DBID]
ZINC00262398 [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: 374.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 145.8±22.7 °C
Index of Refraction: 1.602
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6052.68
ACD/KOC (pH 5.5): 17730.06
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6052.68
ACD/KOC (pH 7.4): 17730.06
Polar Surface Area: 18 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 230.6±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-006  (Modified Grain method)
    Subcooled liquid VP: 2.69E-005 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):  0.1233
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-006  atm-m3/mole
   Group Method:   1.47E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.866E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -3.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1427
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4373
   Biowin6 (MITI Non-Linear Model):   0.3275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2925
 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):  0.00359 Pa (2.69E-005 mm Hg)
  Log Koa (Koawin est  ): 10.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000836 
       Octanol/air (Koa) model:  0.003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0293 
       Mackay model           :  0.0627 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2573 E-12 cm3/molecule-sec
      Half-Life =     0.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.046 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.987E+004
      Log Koc:  4.601 

 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 = 4.001 (BCF = 1.003e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      66.16  hours   (2.757 days)
    Half-Life from Model Lake :      857.5  hours   (35.73 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.79  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.187           11.5         1000       
   Water     3.63            900          1000       
   Soil      34.5            1.8e+003     1000       
   Sediment  61.7            8.1e+003     0          
     Persistence Time: 2.54e+003 hr

Click to predict properties on the Chemicalize site


Advertisement