ChemSpider 2D Image | emopamil | C23H30N2

emopamil

  • Molecular FormulaC23H30N2
  • Average mass334.498 Da
  • Monoisotopic mass334.240906 Da
  • ChemSpider ID64360

More details:






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

2-Isopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile [ACD/IUPAC Name]
2-Isopropyl-5-[méthyl(2-phényléthyl)amino]-2-phénylpentanenitrile [French] [ACD/IUPAC Name]
2-Isopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentannitril [German] [ACD/IUPAC Name]
2-isopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanonitril
5-[methyl(2-phenylethyl)amino]-2-phenyl-2-(propan-2-yl)pentanenitrile
78370-13-5 [RN]
Benzeneacetonitrile, α-(1-methylethyl)-α-[3-[methyl(2-phenylethyl)amino]propyl]- [ACD/Index Name]
emopamil [INN]
Emopamil, (R)-
LEVEMOPAMIL [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:M514041RF7 [DBID]
C13766 [DBID]
CPD-4543 [DBID]
M514041RF7 [DBID]
TDE8767O88 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 485.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 201.1±18.0 °C
Index of Refraction: 1.543
Molar Refractivity: 105.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 3.09
ACD/KOC (pH 5.5): 10.66
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 32.95
ACD/KOC (pH 7.4): 113.64
Polar Surface Area: 27 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 333.4±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-008  (Modified Grain method)
    Subcooled liquid VP: 1E-006 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):  0.8423
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.855E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -7.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8170
   Biowin2 (Non-Linear Model)     :   0.9582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8798  (months      )
   Biowin4 (Primary Survey Model) :   2.7997  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0539
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5133
 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):  0.000133 Pa (1E-006 mm Hg)
  Log Koa (Koawin est  ): 13.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  2.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.448 
       Mackay model           :  0.643 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.4694 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.229 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.961E+005
      Log Koc:  5.952 

 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 = 3.540 (BCF = 3469)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.491E+006  hours   (6.214E+004 days)
    Half-Life from Model Lake : 1.627E+007  hours   (6.779E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.00408         2.46         1000       
   Water     4.15            1.44e+003    1000       
   Soil      59.6            2.88e+003    1000       
   Sediment  36.3            1.3e+004     0          
     Persistence Time: 4.11e+003 hr




                    

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