ChemSpider 2D Image | Asimadoline | C27H30N2O2

Asimadoline

  • Molecular FormulaC27H30N2O2
  • Average mass414.539 Da
  • Monoisotopic mass414.230713 Da
  • ChemSpider ID156107
  • defined stereocentres - 2 of 2 defined stereocentres


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153205-46-0 [RN]
Asimadoline [INN] [Wiki]
Benzeneacetamide, N-((1S)-2-((3S)-3-hydroxy-1-pyrrolidinyl)-1-phenylethyl)-N-methyl-α-phenyl-
Benzeneacetamide, N-[(1S)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-phenylethyl]-N-methyl-α-phenyl- [ACD/Index Name]
N-((1S)-2-((3S)-3-hydroxy-1-pyrrolidinyl)-1-phenylethyl)-N-methyl-2,2-diphenylacetamide
N-((aS)-a-(((3S)-3-Hydroxy-1-pyrrolidinyl)methyl)benzyl)-N-methyl-2,2-diphenylacetamide
N-{(1S)-2-[(3S)-3-Hydroxy-1-pyrrolidinyl]-1-phenylethyl}-N-methyl-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-{(1S)-2-[(3S)-3-Hydroxy-1-pyrrolidinyl]-1-phenylethyl}-N-methyl-2,2-diphenylacetamide [ACD/IUPAC Name]
N-{(1S)-2-[(3S)-3-Hydroxy-1-pyrrolidinyl]-1-phényléthyl}-N-méthyl-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, N-(2-(3-hydroxy-1-pyrrolidinyl)-1-phenylethyl)-N-methyl-α-phenyl-, (S-(R*,R*))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EMD 61753 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 605.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 320.2±31.5 °C
Index of Refraction: 1.617
Molar Refractivity: 124.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 5.61
ACD/KOC (pH 5.5): 28.00
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 275.03
ACD/KOC (pH 7.4): 1372.17
Polar Surface Area: 44 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 354.2±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-014  (Modified Grain method)
    Subcooled liquid VP: 2.97E-012 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):  2.452
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.137E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -16.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1527
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1252  (months      )
   Biowin4 (Primary Survey Model) :   3.2427  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0930
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8732
 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):  3.96E-010 Pa (2.97E-012 mm Hg)
  Log Koa (Koawin est  ): 20.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E+003 
       Octanol/air (Koa) model:  3.74E+007 
   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 = 138.6522 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 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    :  5.215E+005
      Log Koc:  5.717 

 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 = 2.010 (BCF = 102.4)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.245E+015  hours   (9.354E+013 days)
    Half-Life from Model Lake : 2.449E+016  hours   (1.02E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       1.22e-006       1.85         1000       
   Water     9.16            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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