ChemSpider 2D Image | N-(6-Amino-2-pyridinyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide | C15H21N5O2S

N-(6-Amino-2-pyridinyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide

  • Molecular FormulaC15H21N5O2S
  • Average mass335.424 Da
  • Monoisotopic mass335.141602 Da
  • ChemSpider ID118166

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1H-Thieno[3,4-d]imidazole-4-pentanamide, N-(6-amino-2-pyridinyl)hexahydro-2-oxo-, (3aS,4S,6aR)- [ACD/Index Name]
N-(6-Amino-2-pyridinyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamid [German] [ACD/IUPAC Name]
N-(6-Amino-2-pyridinyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide [ACD/IUPAC Name]
N-(6-Amino-2-pyridinyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]pentanamide [French] [ACD/IUPAC Name]
153086-93-2 [RN]
1H-Thieno(3,4-d)imidazole-4-pentanamide, N-(6-amino-2-pyridinyl)hexahydro-2-oxo-, (3aS-(3aα,4β,6aα))-
2-Amino-(6-amidobiotinyl)pyridine
N-(6-AMINO(PYRIDIN-2-YL))-5-[(1S,2S,5R)-7-OXO-3-THIA-6,8-DIAZABICYCLO[3.3.0]OCT-2-YL]PENTANAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 738.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.7±3.0 kJ/mol
Flash Point: 400.2±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.52
ACD/KOC (pH 5.5): 126.17
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.88
ACD/KOC (pH 7.4): 152.43
Polar Surface Area: 134 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 254.6±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-013  (Modified Grain method)
    Subcooled liquid VP: 1.86E-010 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):  2859
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.648E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -22.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4097
   Biowin2 (Non-Linear Model)     :   0.0686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0546  (months      )
   Biowin4 (Primary Survey Model) :   3.4421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0709
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4475
 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):  2.48E-008 Pa (1.86E-010 mm Hg)
  Log Koa (Koawin est  ): 23.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  121 
       Octanol/air (Koa) model:  3.26E+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 = 172.1894 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5946
      Log Koc:  3.774 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.839E+021  hours   (7.664E+019 days)
    Half-Life from Model Lake : 2.006E+022  hours   (8.36E+020 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       5.37e-014       1.49         1000       
   Water     47.3            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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