ChemSpider 2D Image | (S)-bepridil | C24H34N2O

(S)-bepridil

  • Molecular FormulaC24H34N2O
  • Average mass366.540 Da
  • Monoisotopic mass366.267120 Da
  • ChemSpider ID392869

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-bepridil
110143-75-4 [RN]
1-Pyrrolidineethanamine, β-[(2-methylpropoxy)methyl]-N-phenyl-N-(phenylmethyl)-, (βS)- [ACD/Index Name]
N-Benzyl-N-[(2S)-3-isobutoxy-2-(1-pyrrolidinyl)propyl]anilin [German] [ACD/IUPAC Name]
N-Benzyl-N-[(2S)-3-isobutoxy-2-(1-pyrrolidinyl)propyl]aniline [ACD/IUPAC Name]
N-Benzyl-N-[(2S)-3-isobutoxy-2-(1-pyrrolidinyl)propyl]aniline [French] [ACD/IUPAC Name]
(S)-N-BENZYL-N-(3-ISOBUTOXY-2-(PYRROLIDIN-1-YL)PROPYL)ANILINE
1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE
64706-54-3 [RN]
benzyl-[(2S)-3-isobutoxy-2-pyrrolidin-1-yl-propyl]-phenyl-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U73HJZ98FZ [DBID]
Lopac-B-5016 [DBID]
NCGC00015155-01 [DBID]
NCGC00016929-01 [DBID]
UNII:U73HJZ98FZ [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: 492.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 133.2±25.9 °C
Index of Refraction: 1.572
Molar Refractivity: 114.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 4.80
ACD/KOC (pH 5.5): 15.07
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 86.22
ACD/KOC (pH 7.4): 270.80
Polar Surface Area: 16 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 347.7±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-008  (Modified Grain method)
    Subcooled liquid VP: 8.56E-007 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):  1.825
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.166E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -8.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0713
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9149  (months      )
   Biowin4 (Primary Survey Model) :   2.7429  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3934
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9891
 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):  0.000114 Pa (8.56E-007 mm Hg)
  Log Koa (Koawin est  ): 13.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0263 
       Octanol/air (Koa) model:  7.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.487 
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 351.0653 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.936 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.785E+004
      Log Koc:  4.991 

 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 = 3.302 (BCF = 2004)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.689E+006  hours   (3.621E+005 days)
    Half-Life from Model Lake : 9.479E+007  hours   (3.95E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.000955        0.731        1000       
   Water     5.48            1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  25.7            1.3e+004     0          
     Persistence Time: 3.64e+003 hr

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