ChemSpider 2D Image | (4S)-4-Cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexanamide | C27H36N2O5

(4S)-4-Cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexanamide

  • Molecular FormulaC27H36N2O5
  • Average mass468.585 Da
  • Monoisotopic mass468.262421 Da
  • ChemSpider ID9330703

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-Cyan-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexanamid [German] [ACD/IUPAC Name]
(4S)-4-Cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexanamide [ACD/IUPAC Name]
(4S)-4-Cyano-4-(3,4-diméthoxyphényl)-N-[2-(3,4-diméthoxyphényl)éthyl]-N,5-diméthylhexanamide [French] [ACD/IUPAC Name]
Benzenebutanamide, γ-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-methyl-γ-(1-methylethyl)-, (γS)- [ACD/Index Name]
(S)-Verapamilamide
204642-98-8 [RN]
Benzenebutanamide, γ-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-methyl-γ-(1-methylethyl)-, (γS)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 617.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.3±31.5 °C
Index of Refraction: 1.531
Molar Refractivity: 131.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 428.70
ACD/KOC (pH 5.5): 2664.99
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 428.70
ACD/KOC (pH 7.4): 2664.99
Polar Surface Area: 81 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 426.5±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-012  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  0.2347
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.942E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -15.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4400
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5076  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4589
   Biowin6 (MITI Non-Linear Model):   0.0935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6932
 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):  4E-008 Pa (3E-010 mm Hg)
  Log Koa (Koawin est  ): 19.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75 
       Octanol/air (Koa) model:  6.15E+006 
   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 = 119.9996 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.070 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    :  1.575E+006
      Log Koc:  6.197 

 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 = 2.384 (BCF = 241.8)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.297E+014  hours   (5.405E+012 days)
    Half-Life from Model Lake : 1.415E+015  hours   (5.897E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       8.15e-008       2.14         1000       
   Water     4.05            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.74            3.89e+004    0          
     Persistence Time: 8.11e+003 hr

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