ChemSpider 2D Image | N-[(2S,4S,5S,7R)-4-Amino-8-(butylamino)-5-hydroxy-2-isopropyl-7-methyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide | C27H47N3O5

N-[(2S,4S,5S,7R)-4-Amino-8-(butylamino)-5-hydroxy-2-isopropyl-7-methyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide

  • Molecular FormulaC27H47N3O5
  • Average mass493.679 Da
  • Monoisotopic mass493.351563 Da
  • ChemSpider ID7981512

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Benzamide, N-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-2-(1-methylethyl)-8-oxooctyl]-2-(3-methoxypropoxy)- [ACD/Index Name]
N-[(2S,4S,5S,7R)-4-Amino-8-(butylamino)-5-hydroxy-2-isopropyl-7-methyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamid [German] [ACD/IUPAC Name]
N-[(2S,4S,5S,7R)-4-Amino-8-(butylamino)-5-hydroxy-2-isopropyl-7-methyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide [ACD/IUPAC Name]
N-[(2S,4S,5S,7R)-4-Amino-8-(butylamino)-5-hydroxy-2-isopropyl-7-méthyl-8-oxooctyl]-2-(3-méthoxypropoxy)benzamide [French] [ACD/IUPAC Name]
N-[(2s,4s,5s,7r)-4-Amino-8-(Butylamino)-5-Hydroxy-7-Methyl-2-(1-Methylethyl)-8-Oxooctyl]-2-(3-Methoxypropoxy)benzamide
Renin nonpeptide inhibitor, 8

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

C39 [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: 715.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 386.3±32.9 °C
Index of Refraction: 1.513
Molar Refractivity: 140.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 2.14
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.34
Polar Surface Area: 123 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 466.3±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-019  (Modified Grain method)
    Subcooled liquid VP: 3.51E-016 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):  1.938
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1236.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -19.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1384
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4157  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0555  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1141
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7615
 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):  4.68E-014 Pa (3.51E-016 mm Hg)
  Log Koa (Koawin est  ): 22.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E+007 
       Octanol/air (Koa) model:  1.44E+010 
   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 = 132.8116 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 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    :  4955
      Log Koc:  3.695 

 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 = 1.002 (BCF = 10.03)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.774E+018  hours   (1.156E+017 days)
    Half-Life from Model Lake : 3.026E+019  hours   (1.261E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       2.02e-005       1.93         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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