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ChemSpider 2D Image | 1,1-Bis(4-methoxyphenyl)-2-propyn-1-ol | C17H16O3

1,1-Bis(4-methoxyphenyl)-2-propyn-1-ol

  • Molecular FormulaC17H16O3
  • Average mass268.307 Da
  • Monoisotopic mass268.109955 Da
  • ChemSpider ID3834197

More details:






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

1,1-Bis(4-methoxyphenyl)-2-propin-1-ol [German] [ACD/IUPAC Name]
1,1-Bis(4-methoxyphenyl)-2-propyn-1-ol [ACD/IUPAC Name]
1,1-Bis(4-méthoxyphényl)-2-propyn-1-ol [French] [ACD/IUPAC Name]
Benzenemethanol, α-ethynyl-4-methoxy-α-(4-methoxyphenyl)- [ACD/Index Name]
1,1-bis-(4-methoxyphenyl)-prop-2-yn-1-ol
1,1-Bis(4-methoxyphenyl)prop-2-yn-1-ol
101597-25-5 [RN]
Benzenemethanol, a-ethynyl-4-methoxy-a-(4-methoxyphenyl)-
Bis(4-methoxyphenyl)prop-2-yn-1-ol
DS-18915
More...

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

ZINC00235658 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 412.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 203.0±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.34
ACD/KOC (pH 5.5): 1341.62
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.33
ACD/KOC (pH 7.4): 1341.55
Polar Surface Area: 39 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 232.0±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-008  (Modified Grain method)
    Subcooled liquid VP: 7.33E-007 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):  151.8
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.541 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 :   1.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -9.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6997
   Biowin2 (Non-Linear Model)     :   0.8778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4385
   Biowin6 (MITI Non-Linear Model):   0.2358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0647
 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):  9.77E-005 Pa (7.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  0.491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.526 
       Mackay model           :  0.711 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3945 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.125 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  872.7
      Log Koc:  2.941 

 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 = 1.644 (BCF = 44.09)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.157E+007  hours   (2.982E+006 days)
    Half-Life from Model Lake : 7.808E+008  hours   (3.253E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.000235        4.25         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.316           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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