ChemSpider 2D Image | (3aR,7aR)-2-[2-(2-Methoxyphenyl)ethanimidoyl]-7,7-diphenyloctahydro-4H-isoindol-4-one | C29H30N2O2

(3aR,7aR)-2-[2-(2-Methoxyphenyl)ethanimidoyl]-7,7-diphenyloctahydro-4H-isoindol-4-one

  • Molecular FormulaC29H30N2O2
  • Average mass438.561 Da
  • Monoisotopic mass438.230713 Da
  • ChemSpider ID18685968

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aR,7aR)-2-(1-Imino-2-(2-methoxyphenyl)ethyl)-7,7-diphenylhexahydro-1H-isoindol-4(2H)-one
(3aR,7aR)-2-[2-(2-Methoxyphenyl)ethanimidoyl]-7,7-diphenyloctahydro-4H-isoindol-4-on [German] [ACD/IUPAC Name]
(3aR,7aR)-2-[2-(2-Methoxyphenyl)ethanimidoyl]-7,7-diphenyloctahydro-4H-isoindol-4-one [ACD/IUPAC Name]
(3aR,7aR)-2-[2-(2-Méthoxyphényl)ethanimidoyl]-7,7-diphényloctahydro-4H-isoindol-4-one [French] [ACD/IUPAC Name]
(3AR,7AR)-OCTAHYDRO-2-[1-IMINO-2-(2-METHOXYPHENYL)ETHYL]-7,7-DIPHENYL-4H-ISOINDOL-4-ONE
135911-02-3 [RN]
4H-Isoindol-4-one, octahydro-2-[1-imino-2-(2-methoxyphenyl)ethyl]-7,7-diphenyl-, (3aR,7aR)- [ACD/Index Name]
(3aR,7aR)-2-[1-Imino-2-(2-methoxy-phenyl)-ethyl]-7,7-diphenyl-octahydro-isoindol-4-one
(3aR,7aR)-2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-di(phenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one
(3aR,7aR)-2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

49U9M41BGY [DBID]
RP 67580 [DBID]
RP-67580 [DBID]
UNII:49U9M41BGY [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1635
      Peptide Receptors Tocris Bioscience 1635
      Potent and selective NK1 antagonist Tocris Bioscience 1635
      Potent and selective tachykinin NK1 receptor antagonist (Ki values are 2.9 nM and > 10 ?M for rat NK1, and rat NK2 and NK3 receptors respectively). Displays higher affinity at rat and mouse than human receptors. Antinociceptive in vivo, possibly partly via inhibition of calcium channels. Tocris Bioscience 1635
      Potent and selective tachykinin NK1 receptor antagonist (Ki values are 2.9 nM and > 10 ?M for rat NK1, and rat NK2 and NK3 receptors respectively). Displays higher affinity at rat and mouse than human receptors. Antinociceptive in vivo, possibly partly via inhibition of calcium channels. Tocris Bioscience 1635
      Potent and selective tachykinin NK1 receptor antagonist (Ki values are 2.9 nM and > 10 muM for rat NK1, and rat NK2 and NK3 receptors respectively). Displays higher affinity at rat and mouse than human receptors. Antinociceptive in vivo, possibly partly via inhibition of calcium channels. Tocris Bioscience 1635
      Tachykinin Receptors Tocris Bioscience 1635

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

Density: 1.2±0.1 g/cm3
Boiling Point: 588.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.7±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 131.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 20.58
ACD/KOC (pH 5.5): 81.93
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 20.92
ACD/KOC (pH 7.4): 83.27
Polar Surface Area: 53 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 372.3±7.0 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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-012  (Modified Grain method)
    Subcooled liquid VP: 3.65E-010 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):  5.64
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.463E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -12.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8044
   Biowin2 (Non-Linear Model)     :   0.7366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9064  (months      )
   Biowin4 (Primary Survey Model) :   3.0577  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0485
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2142
 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):  4.87E-008 Pa (3.65E-010 mm Hg)
  Log Koa (Koawin est  ): 15.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.6 
       Octanol/air (Koa) model:  272 
   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 = 145.3638 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 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    :  8.642E+006
      Log Koc:  6.937 

 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 = 1.549 (BCF = 35.37)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.664E+010  hours   (2.777E+009 days)
    Half-Life from Model Lake : 7.269E+011  hours   (3.029E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.000379        1.77         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.232           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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