ChemSpider 2D Image | AHR-5955, (R)- | C24H28N2O3

AHR-5955, (R)-

  • Molecular FormulaC24H28N2O3
  • Average mass392.491 Da
  • Monoisotopic mass392.209991 Da
  • ChemSpider ID142694

More details:






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

3-Morpholinone, 4-(2-(1-ethyl-5-oxo-4,4-diphenyl-3-pyrrolidinyl)ethyl)-
3-Morpholinone, 4-[2-(1-ethyl-5-oxo-4,4-diphenyl-3-pyrrolidinyl)ethyl]- [ACD/Index Name]
4-[2-(1-Ethyl-5-oxo-4,4-diphenyl-3-pyrrolidinyl)ethyl]-3-morpholinon [German] [ACD/IUPAC Name]
4-[2-(1-Ethyl-5-oxo-4,4-diphenyl-3-pyrrolidinyl)ethyl]-3-morpholinone [ACD/IUPAC Name]
4-[2-(1-Éthyl-5-oxo-4,4-diphényl-3-pyrrolidinyl)éthyl]-3-morpholinone [French] [ACD/IUPAC Name]
42595-88-0 [RN]
AHR-5955, (R)-
AHR-5955, (S)-
1415394-63-6 [RN]
1415394-64-7 [RN]
More...

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

7SY5VUG7T7 [DBID]
Ahr-5955 [DBID]
UNII:7SY5VUG7T7 [DBID]
Ahr 5955 [DBID]
CQK98P3YRK [DBID]
VL0W61GNK6 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 604.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.3±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 111.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.97
ACD/KOC (pH 5.5): 899.28
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 93.97
ACD/KOC (pH 7.4): 899.28
Polar Surface Area: 50 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 339.3±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-012  (Modified Grain method)
    Subcooled liquid VP: 4.22E-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):  11.6
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.569E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -12.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7059
   Biowin2 (Non-Linear Model)     :   0.7796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0466  (months      )
   Biowin4 (Primary Survey Model) :   3.5389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1890
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8513
 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):  5.63E-008 Pa (4.22E-010 mm Hg)
  Log Koa (Koawin est  ): 14.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.3 
       Octanol/air (Koa) model:  229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7355 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.533 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    :  5.975E+004
      Log Koc:  4.776 

 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 = 1.525 (BCF = 33.52)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.686E+010  hours   (2.369E+009 days)
    Half-Life from Model Lake : 6.203E+011  hours   (2.585E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.000366        3.06         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.62e+003 hr




                    

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