ChemSpider 2D Image | A-349821 FREE BASE | C26H34N2O3

A-349821 FREE BASE

  • Molecular FormulaC26H34N2O3
  • Average mass422.560 Da
  • Monoisotopic mass422.256958 Da
  • ChemSpider ID8129627
  • defined stereocentres - 2 of 2 defined stereocentres


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

(4'-{3-[(2R,5R)-2,5-Dimethyl-1-pyrrolidinyl]propoxy}-4-biphenylyl)(4-morpholinyl)methanon [German] [ACD/IUPAC Name]
(4'-{3-[(2R,5R)-2,5-Dimethyl-1-pyrrolidinyl]propoxy}-4-biphenylyl)(4-morpholinyl)methanone [ACD/IUPAC Name]
(4'-{3-[(2R,5R)-2,5-Diméthyl-1-pyrrolidinyl]propoxy}-4-biphénylyl)(4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
(4'-{3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy}biphenyl-4-yl)(morpholin-4-yl)methanone
372513-99-0 [RN]
A-349821 FREE BASE
Methanone, [4'-[3-[(2R,5R)-2,5-dimethyl-1-pyrrolidinyl]propoxy][1,1'-biphenyl]-4-yl]-4-morpholinyl- [ACD/Index Name]
(4'-(3-((2R,5R)-2,5-dimethylpyrrolidin-1-yl)propoxy)-[1,1'-biphenyl]-4-yl)(morpholino)methanone
{4''-[3-((2R,5R)-2,5-Dimethyl-pyrrolidin-1-yl)-propoxy]-biphenyl-4-yl}-morpholin-4-yl-methanone
A-349821
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

67WL275ISI [DBID]
UNII:67WL275ISI [DBID]
UNII-67WL275ISI [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 601.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.6±31.5 °C
Index of Refraction: 1.556
Molar Refractivity: 123.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.25
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.61
Polar Surface Area: 42 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 383.7±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-012  (Modified Grain method)
    Subcooled liquid VP: 1.34E-009 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):  0.7268
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.317E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -13.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3358
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8895  (months      )
   Biowin4 (Primary Survey Model) :   3.2229  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0515
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3717
 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):  1.79E-007 Pa (1.34E-009 mm Hg)
  Log Koa (Koawin est  ): 17.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.8 
       Octanol/air (Koa) model:  1.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.5330 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.539E+004
      Log Koc:  4.931 

 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 = 2.441 (BCF = 276.3)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.024E+012  hours   (1.26E+011 days)
    Half-Life from Model Lake : 3.299E+013  hours   (1.375E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       1.93e-006       1.33         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

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