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Search term: MF = 'C_{12}D_{10}O'

ChemSpider 2D Image | Diphenyl-d10 Ether | C12D10O

Diphenyl-d10 Ether

  • Molecular FormulaC12D10O
  • Average mass180.269 Da
  • Monoisotopic mass180.135925 Da
  • ChemSpider ID8710777
  • Non-standard isotope - Non-standard isotope

More details:

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

1,1'-Oxydi(2H5)benzene [ACD/IUPAC Name]
1,1'-Oxydi(2H5)benzène [French] [ACD/IUPAC Name]
1,1'-Oxydi(2H5)benzol [German] [ACD/IUPAC Name]
93952-05-7 [RN]
Benzene-d5, 1,1'-oxybis- [ACD/Index Name]
Bis[(2H5)phenyl] ether
Diphenyl-d10 Ether
Biphenyl oxide
Phenyl Ether

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

Density: 1.1±0.1 g/cm3
Boiling Point: 258.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 99.3±14.4 °C
Index of Refraction: 1.573
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 682.42
ACD/KOC (pH 5.5): 3717.19
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 682.42
ACD/KOC (pH 7.4): 3717.19
Polar Surface Area: 9 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 160.0±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) =  4.05
    Log Kow (Exper. database match) =  4.21
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.017  (Modified Grain method)
    MP  (exp database):  26.8 deg C
    BP  (exp database):  258 deg C
    VP  (exp database):  2.25E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0234 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.58
       log Kow used: 4.21 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  18 mg/L (25 deg C)
        Exper. Ref:  BANERJEE,S ET AL. (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.894 mg/L
    Wat Sol (Exper. database match) =  18.00
       Exper. Ref:  BANERJEE,S ET AL. (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-004  atm-m3/mole
   Group Method:   2.81E-004  atm-m3/mole
   Exper Database: 2.79E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.444E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (exp database)
  Log Kaw used:  -1.943  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0546
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8089  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4832
   Biowin6 (MITI Non-Linear Model):   0.5339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4962
 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):  3.12 Pa (0.0234 mm Hg)
  Log Koa (Koawin est  ): 6.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-007 
       Octanol/air (Koa) model:  3.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.47E-005 
       Mackay model           :  7.69E-005 
       Octanol/air (Koa) model:  2.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8408 E-12 cm3/molecule-sec
      Half-Life =     1.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2569
      Log Koc:  3.410 

 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 = 2.542 (BCF = 348.1)
       log Kow used: 4.21 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000279 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      4.069  hours
    Half-Life from Model Lake :      153.8  hours   (6.408 days)

 Removal In Wastewater Treatment:
    Total removal:              45.73  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    38.51  percent
    Total to Air:                6.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.7             26.7         1000       
   Water     17.4            360          1000       
   Soil      76.3            720          1000       
   Sediment  3.52            3.24e+003    0          
     Persistence Time: 450 hr


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