ChemSpider 2D Image | Avizafone | C22H27ClN4O3

Avizafone

  • Molecular FormulaC22H27ClN4O3
  • Average mass430.928 Da
  • Monoisotopic mass430.177155 Da
  • ChemSpider ID64974
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

65617-86-9 [RN]
6723
Avizafona [Spanish] [INN]
Avizafonum [Latin]
Glycinamide, L-lysyl-N-(2-benzoyl-4-chlorophenyl)-N-methyl- [ACD/Index Name]
L-Lysyl-N-(2-benzoyl-4-chlorophenyl)-N-methylglycinamide [ACD/IUPAC Name]
L-Lysyl-N-(2-benzoyl-4-chlorophényl)-N-méthylglycinamide [French] [ACD/IUPAC Name]
L-Lysyl-N-(2-benzoyl-4-chlorphenyl)-N-methylglycinamid [German] [ACD/IUPAC Name]
(2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)-2-oxoethyl]hexanamide
More...

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

65NK71K78P [DBID]
C11725 [DBID]
UNII:65NK71K78P [DBID]
UNII-65NK71K78P [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 697.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 375.7±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.30
ACD/LogD (pH 5.5): -2.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 343.8±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-014  (Modified Grain method)
    Subcooled liquid VP: 9.16E-012 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):  49.87
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2041e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -17.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2228
   Biowin2 (Non-Linear Model)     :   0.9786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9802  (months      )
   Biowin4 (Primary Survey Model) :   3.5407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1364
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4000
 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):  1.22E-009 Pa (9.16E-012 mm Hg)
  Log Koa (Koawin est  ): 18.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+003 
       Octanol/air (Koa) model:  1.9E+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 =  90.6461 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.416 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    :  1.28E+004
      Log Koc:  4.107 

 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 = -0.102 (BCF = 0.7915)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.194E+015  hours   (2.164E+014 days)
    Half-Life from Model Lake : 5.666E+016  hours   (2.361E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       3.4e-007        2.83         1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr




                    

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