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Search term: RWCCWEUUXYIKHB (Found by InChIKey (skeleton match))

ChemSpider 2D Image | MFCD00084123 | C13H5D5O

MFCD00084123

  • Molecular FormulaC13H5D5O
  • Average mass187.249 Da
  • Monoisotopic mass187.104553 Da
  • ChemSpider ID21170769
  • Non-standard isotope - Non-standard isotope


More details:






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

2694-78-2 [RN]
Benzophenone-2,3,4,5,6-d5
Methanone, phenylphenyl-d5- [ACD/Index Name]
MFCD00084123
Phenyl[(2H5)phenyl]methanon [German] [ACD/IUPAC Name]
Phenyl[(2H5)phenyl]methanone [ACD/IUPAC Name]
Phényl[(2H5)phényl]méthanone [French] [ACD/IUPAC Name]
diphenyl ketone
perdeutero-benzophenone

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

393983_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 305.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 123.7±13.7 °C
Index of Refraction: 1.584
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.35
ACD/KOC (pH 5.5): 969.30
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.35
ACD/KOC (pH 7.4): 969.30
Polar Surface Area: 17 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 167.5±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) =  3.15
    Log Kow (Exper. database match) =  3.18
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000906  (Modified Grain method)
    MP  (exp database):  47.8 deg C
    BP  (exp database):  305.4 deg C
    VP  (exp database):  1.93E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00324 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):  103.3
       log Kow used: 3.18 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  137 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137 mg/L
    Wat Sol (Exper. database match) =  137.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.103E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (exp database)
  Log Kaw used:  -4.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9238
   Biowin2 (Non-Linear Model)     :   0.9725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8180  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3699
   Biowin6 (MITI Non-Linear Model):   0.3318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0737
 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):  0.432 Pa (0.00324 mm Hg)
  Log Koa (Koawin est  ): 7.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-006 
       Octanol/air (Koa) model:  4.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000251 
       Mackay model           :  0.000555 
       Octanol/air (Koa) model:  0.000375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5549 E-12 cm3/molecule-sec
      Half-Life =     3.009 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1077
      Log Koc:  3.032 

 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 = 0.909 (BCF = 8.102)
       log Kow used: 3.18 (expkow database)

 Volatilization from Water:
    Henry LC:  1.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      408.8  hours   (17.03 days)
    Half-Life from Model Lake :       4572  hours   (190.5 days)

 Removal In Wastewater Treatment:
    Total removal:               7.65  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.40  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.16            72.2         1000       
   Water     23.8            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.561           3.24e+003    0          
     Persistence Time: 496 hr




                    

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