ChemSpider 2D Image | 2-({[4-Amino-2,6-dioxo-5-(1-piperidinyl)-3-propyl-3,6-dihydro-1(2H)-pyrimidinyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide | C22H30N6O4S

2-({[4-Amino-2,6-dioxo-5-(1-piperidinyl)-3-propyl-3,6-dihydro-1(2H)-pyrimidinyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

  • Molecular FormulaC22H30N6O4S
  • Average mass474.576 Da
  • Monoisotopic mass474.204926 Da
  • ChemSpider ID10985163

More details:






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

1(2H)-Pyrimidineacetamide, 4-amino-N-[3-(aminocarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-3,6-dihydro-2,6-dioxo-5-(1-piperidinyl)-3-propyl- [ACD/Index Name]
2-({[4-Amino-2,6-dioxo-5-(1-piperidinyl)-3-propyl-3,6-dihydro-1(2H)-pyrimidinyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-({[4-Amino-2,6-dioxo-5-(1-piperidinyl)-3-propyl-3,6-dihydro-1(2H)-pyrimidinyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
2-({2-[4-Amino-2,6-dioxo-5-(1-pipéridinyl)-3-propyl-3,6-dihydro-1(2H)-pyrimidinyl]acétyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 6.96
ACD/KOC (pH 5.5): 126.77
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.73
ACD/KOC (pH 7.4): 177.15
Polar Surface Area: 170 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 339.5±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  791.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-019  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  227.6
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.024E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -23.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9447
   Biowin2 (Non-Linear Model)     :   0.7506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7345  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2700
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1607
 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):  7.32E-014 Pa (5.49E-016 mm Hg)
  Log Koa (Koawin est  ): 23.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E+007 
       Octanol/air (Koa) model:  1.75E+011 
   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 = 136.1964 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 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    :  3159
      Log Koc:  3.499 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.321E+021  hours   (2.634E+020 days)
    Half-Life from Model Lake : 6.896E+022  hours   (2.873E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.71e-009       1.86         1000       
   Water     49.7            4.32e+003    1000       
   Soil      50.2            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.62e+003 hr




                    

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