Found 1 result

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

ChemSpider 2D Image | 1-(3-Methylphenyl)-4-phenyl-2-(phenylethynyl)-3-butyne-1,2-diol | C25H20O2

1-(3-Methylphenyl)-4-phenyl-2-(phenylethynyl)-3-butyne-1,2-diol

  • Molecular FormulaC25H20O2
  • Average mass352.425 Da
  • Monoisotopic mass352.146332 Da
  • ChemSpider ID3854685

More details:






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

1-(3-Methylphenyl)-4-phenyl-2-(phenylethinyl)-3-butin-1,2-diol [German] [ACD/IUPAC Name]
1-(3-Methylphenyl)-4-phenyl-2-(phenylethynyl)-3-butyne-1,2-diol [ACD/IUPAC Name]
1-(3-Méthylphényl)-4-phényl-2-(phényléthynyl)-3-butyne-1,2-diol [French] [ACD/IUPAC Name]
3-Butyne-1,2-diol, 1-(3-methylphenyl)-4-phenyl-2-(2-phenylethynyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 260.7±24.7 °C
Index of Refraction: 1.677
Molar Refractivity: 107.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.66
ACD/LogD (pH 5.5): 6.70
ACD/BCF (pH 5.5): 72657.58
ACD/KOC (pH 5.5): 105022.00
ACD/LogD (pH 7.4): 6.70
ACD/BCF (pH 7.4): 72424.05
ACD/KOC (pH 7.4): 104684.45
Polar Surface Area: 40 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 285.9±5.0 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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-013  (Modified Grain method)
    Subcooled liquid VP: 3.29E-011 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):  0.4581
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37845 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.037E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8654
   Biowin2 (Non-Linear Model)     :   0.8284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3374  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0392
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6037
 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):  4.39E-009 Pa (3.29E-011 mm Hg)
  Log Koa (Koawin est  ): 15.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  684 
       Octanol/air (Koa) model:  294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.3345 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.361 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.072000 E-17 cm3/molecule-sec
      Half-Life =    15.917 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.407E+004
      Log Koc:  4.532 

 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 = 2.361 (BCF = 229.9)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.142E+008  hours   (3.392E+007 days)
    Half-Life from Model Lake : 8.882E+009  hours   (3.701E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0651          2.7          1000       
   Water     11.9            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  18.3            8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement