Found 16 results

Search term: MF = 'C_{35}H_{29}NO_{2}'
ChemSpider 2D Image | (4S)-4-Benzyl-5-phenyl-3-(9-phenyl-9H-fluoren-9-yl)-1,3-oxazolidin-5-ol | C35H29NO2

(4S)-4-Benzyl-5-phenyl-3-(9-phenyl-9H-fluoren-9-yl)-1,3-oxazolidin-5-ol

  • Molecular FormulaC35H29NO2
  • Average mass495.610 Da
  • Monoisotopic mass495.219818 Da
  • ChemSpider ID8990403

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(4S)-4-Benzyl-5-phenyl-3-(9-phenyl-9H-fluoren-9-yl)-1,3-oxazolidin-5-ol [ACD/IUPAC Name]
(4S)-4-Benzyl-5-phenyl-3-(9-phenyl-9H-fluoren-9-yl)-1,3-oxazolidin-5-ol [German] [ACD/IUPAC Name]
(4S)-4-Benzyl-5-phényl-3-(9-phényl-9H-fluorén-9-yl)-1,3-oxazolidin-5-ol [French] [ACD/IUPAC Name]
5-Oxazolidinol, 5-phenyl-3-(9-phenyl-9H-fluoren-9-yl)-4-(phenylmethyl)-, (4S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 646.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 344.8±31.5 °C
Index of Refraction: 1.690
Molar Refractivity: 150.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.48
ACD/LogD (pH 5.5): 7.03
ACD/BCF (pH 5.5): 130702.21
ACD/KOC (pH 5.5): 159771.33
ACD/LogD (pH 7.4): 7.04
ACD/BCF (pH 7.4): 131026.94
ACD/KOC (pH 7.4): 160168.27
Polar Surface Area: 33 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 393.3±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) =  8.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-018  (Modified Grain method)
    Subcooled liquid VP: 5.06E-015 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):  3.899e-005
       log Kow used: 8.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00043248 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.254E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.42  (KowWin est)
  Log Kaw used:  -14.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0301
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4074  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4742  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5450
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9072
 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):  6.75E-013 Pa (5.06E-015 mm Hg)
  Log Koa (Koawin est  ): 22.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E+006 
       Octanol/air (Koa) model:  7.24E+009 
   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 = 172.4730 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.655E+007
      Log Koc:  7.424 

 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 = 2.866 (BCF = 733.8)
       log Kow used: 8.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.979E+012  hours   (2.491E+011 days)
    Half-Life from Model Lake : 6.523E+013  hours   (2.718E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00559         1.49         1000       
   Water     0.73            4.32e+003    1000       
   Soil      41.2            8.64e+003    1000       
   Sediment  58              3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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