Found 237 results

Search term: MF = 'C_{33}H_{32}N_{2}O_{2}'
ChemSpider 2D Image | (4R,5S,6R)-1,3,4-Tribenzyl-5-hydroxy-6-[(E)-2-phenylvinyl]tetrahydro-2(1H)-pyrimidinone | C33H32N2O2

(4R,5S,6R)-1,3,4-Tribenzyl-5-hydroxy-6-[(E)-2-phenylvinyl]tetrahydro-2(1H)-pyrimidinone

  • Molecular FormulaC33H32N2O2
  • Average mass488.619 Da
  • Monoisotopic mass488.246368 Da
  • ChemSpider ID4484728

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]tetrahydropyrimidin-2(1H)-one
(4R,5S,6R)-1,3,4-Tribenzyl-5-hydroxy-6-[(E)-2-phenylvinyl]tetrahydro-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
(4R,5S,6R)-1,3,4-Tribenzyl-5-hydroxy-6-[(E)-2-phenylvinyl]tetrahydro-2(1H)-pyrimidinone [ACD/IUPAC Name]
(4R,5S,6R)-1,3,4-Tribenzyl-5-hydroxy-6-[(E)-2-phénylvinyl]tétrahydro-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2(1H)-Pyrimidinone, tetrahydro-5-hydroxy-4-[(E)-2-phenylethenyl]-1,3,6-tris(phenylmethyl)-, (4R,5S,6R)- [ACD/Index Name]
(4R,5R,6R)-Tetrahydro-1,3,6-tris(phenylmethyl)-5-hydroxy-4-(β-styrene)-2(1H)-pyrimidinone
(4R,5S,6R)-1,3,4-Tribenzyl-5-hydroxy-6-((E)-styryl)-tetrahydro-pyrimidin-2-one
1,3,4-Tribenzyl-5-hydroxy-6-styryl-tetrahydro-pyrimidin-2-one

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

AIDS071218 [DBID]
AIDS-071218 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 671.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 359.7±31.5 °C
Index of Refraction: 1.696
Molar Refractivity: 152.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.80
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 30725.49
ACD/KOC (pH 5.5): 56719.97
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 30725.49
ACD/KOC (pH 7.4): 56719.97
Polar Surface Area: 44 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 395.1±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-018  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  0.002027
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00027825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -15.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2407
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2232  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5334
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2322
 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):  3.64E-013 Pa (2.73E-015 mm Hg)
  Log Koa (Koawin est  ): 22.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E+006 
       Octanol/air (Koa) model:  3.06E+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 = 115.8056 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 123.4056 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.108 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.040 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.265E+007
      Log Koc:  7.355 

 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 = 4.368 (BCF = 2.333e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.737E+014  hours   (7.238E+012 days)
    Half-Life from Model Lake : 1.895E+015  hours   (7.896E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       0.00975         1.43         1000       
   Water     2.28            900          1000       
   Soil      37.5            1.8e+003     1000       
   Sediment  60.2            8.1e+003     0          
     Persistence Time: 3.37e+003 hr

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