ChemSpider 2D Image | N-(6-Amino-2-{[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]sulfanyl}-4-oxo-1,4-dihydro-5-pyrimidinyl)-3,4-dimethoxybenzamide | C22H29N5O5S

N-(6-Amino-2-{[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]sulfanyl}-4-oxo-1,4-dihydro-5-pyrimidinyl)-3,4-dimethoxybenzamide

  • Molecular FormulaC22H29N5O5S
  • Average mass475.561 Da
  • Monoisotopic mass475.188934 Da
  • ChemSpider ID3457045

More details:

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

Benzamide, N-[6-amino-2-[[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]thio]-1,4-dihydro-4-oxo-5-pyrimidinyl]-3,4-dimethoxy- [ACD/Index Name]
N-(6-Amino-2-{[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]sulfanyl}-4-oxo-1,4-dihydro-5-pyrimidinyl)-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-(6-Amino-2-{[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]sulfanyl}-4-oxo-1,4-dihydro-5-pyrimidinyl)-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-(6-Amino-2-{[2-(2-éthyl-1-pipéridinyl)-2-oxoéthyl]sulfanyl}-4-oxo-1,4-dihydro-5-pyrimidinyl)-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
N-(4-amino-2-((2-(2-ethylpiperidin-1-yl)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-3,4-dimethoxybenzamide

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

MLS000103713 [DBID]
SMR000018137 [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: 123.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.39
ACD/KOC (pH 5.5): 64.70
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.05
ACD/KOC (pH 7.4): 28.39
Polar Surface Area: 161 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 339.3±7.0 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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  795.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-020  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  310
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0859e+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 :   8.73E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -21.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3591
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9480  (months      )
   Biowin4 (Primary Survey Model) :   3.7700  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1904
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6800
 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):  5.92E-014 Pa (4.44E-016 mm Hg)
  Log Koa (Koawin est  ): 22.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E+007 
       Octanol/air (Koa) model:  2.8E+009 
   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 = 160.8948 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.798 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.046E+005
      Log Koc:  5.020 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.463E+020  hours   (6.094E+018 days)
    Half-Life from Model Lake : 1.595E+021  hours   (6.648E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.22e-007       1.58         1000       
   Water     46.7            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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