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Search term: MF = 'C_{26}H_{26}O_{3}'
ChemSpider 2D Image | 3-[3'-(Adamantan-1-yl)-4'-methoxy-4-biphenylyl]-2-propynoic acid | C26H26O3

3-[3'-(Adamantan-1-yl)-4'-methoxy-4-biphenylyl]-2-propynoic acid

  • Molecular FormulaC26H26O3
  • Average mass386.483 Da
  • Monoisotopic mass386.188202 Da
  • ChemSpider ID8286227

More details:

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

2-Propynoic acid, 3-(4'-methoxy-3'-tricyclo[3.3.1.13,7]dec-1-yl[1,1'-biphenyl]-4-yl)- [ACD/Index Name]
3-[3'-(Adamantan-1-yl)-4'-methoxy-4-biphenylyl]-2-propinsäure [German] [ACD/IUPAC Name]
3-[3'-(Adamantan-1-yl)-4'-methoxy-4-biphenylyl]-2-propynoic acid [ACD/IUPAC Name]
3-[4'-methoxy-3'-(tricyclo[3.3.1.13,7]dec-1-yl)biphenyl-4-yl]prop-2-ynoic acid
Acide 3-[3'-(adamantan-1-yl)-4'-méthoxy-4-biphénylyl]-2-propynoïque [French] [ACD/IUPAC Name]
[4'-methoxy-3'-(adamantan-1-yl)biphenyl-4-yl]propynoic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 587.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 202.0±23.6 °C
Index of Refraction: 1.648
Molar Refractivity: 111.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.52
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 48.44
ACD/KOC (pH 5.5): 90.09
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 5.86
ACD/KOC (pH 7.4): 10.91
Polar Surface Area: 47 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 60.5±5.0 dyne/cm
Molar Volume: 306.5±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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-011  (Modified Grain method)
    Subcooled liquid VP: 3.34E-009 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):  0.009149
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -8.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5842
   Biowin2 (Non-Linear Model)     :   0.2123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2200
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4827
 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):  4.45E-007 Pa (3.34E-009 mm Hg)
  Log Koa (Koawin est  ): 15.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74 
       Octanol/air (Koa) model:  1.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3099 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.551 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.964E+005
      Log Koc:  5.696 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.794E+007  hours   (1.164E+006 days)
    Half-Life from Model Lake : 3.048E+008  hours   (1.27E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.029           5.07         1000       
   Water     1.91            900          1000       
   Soil      36.3            1.8e+003     1000       
   Sediment  61.7            8.1e+003     0          
     Persistence Time: 3.55e+003 hr

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