ChemSpider 2D Image | Avanafil | C23H26ClN7O3

Avanafil

  • Molecular FormulaC23H26ClN7O3
  • Average mass483.951 Da
  • Monoisotopic mass483.178558 Da
  • ChemSpider ID10676285

More details:

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

330784-47-9 [RN]
4-((3-Chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
4-[(3-Chlor-4-methoxybenzyl)amino]-2-[2-(hydroxymethyl)-1-pyrrolidinyl]-N-(2-pyrimidinylmethyl)-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
4-[(3-Chloro-4-methoxybenzyl)amino]-2-[2-(hydroxymethyl)-1-pyrrolidinyl]-N-(2-pyrimidinylmethyl)-5-pyrimidinecarboxamide [ACD/IUPAC Name]
4-[(3-Chloro-4-méthoxybenzyl)amino]-2-[2-(hydroxyméthyl)-1-pyrrolidinyl]-N-(2-pyrimidinylméthyl)-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxamide, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-[2-(hydroxymethyl)-1-pyrrolidinyl]-N-(2-pyrimidinylmethyl)- [ACD/Index Name]
Avanafil [USAN] [Wiki]
MFCD11973638 [MDL number]
(S)-4-((3-Chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
1638497-26-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D03217 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 128.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 45.72
ACD/KOC (pH 5.5): 378.67
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.25
ACD/KOC (pH 7.4): 1252.67
Polar Surface Area: 125 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 70.0±3.0 dyne/cm
Molar Volume: 352.6±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-019  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  16.23
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.925E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -22.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3965
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5810  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9998  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4134
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2328
 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):  2.49E-014 Pa (1.87E-016 mm Hg)
  Log Koa (Koawin est  ): 24.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+008 
       Octanol/air (Koa) model:  1E+012 
   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 =  57.6028 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.228 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    :  750.1
      Log Koc:  2.875 

 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 = 0.225 (BCF = 1.68)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.914E+021  hours   (7.974E+019 days)
    Half-Life from Model Lake : 2.088E+022  hours   (8.699E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       3.19e-008       4.46         1000       
   Water     22              4.32e+003    1000       
   Soil      77.9            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 3.15e+003 hr

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