ChemSpider 2D Image | N-{(3R)-1-Chloro-6-[(diaminomethylene)amino]-2-oxo-3-hexanyl}-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide | C17H29ClN6O3S

N-{(3R)-1-Chloro-6-[(diaminomethylene)amino]-2-oxo-3-hexanyl}-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide

  • Molecular FormulaC17H29ClN6O3S
  • Average mass432.969 Da
  • Monoisotopic mass432.171051 Da
  • ChemSpider ID75727
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1H-Thieno[3,4-d]imidazole-4-pentanamide, N-[(1R)-1-(2-chloroacetyl)-4-[(diaminomethylene)amino]butyl]hexahydro-2-oxo-, (3aS,4S,6aR)- [ACD/Index Name]
N-{(3R)-1-Chlor-6-[(diaminomethylen)amino]-2-oxo-3-hexanyl}-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamid [German] [ACD/IUPAC Name]
N-{(3R)-1-Chloro-6-[(diaminomethylene)amino]-2-oxo-3-hexanyl}-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide [ACD/IUPAC Name]
N-{(3R)-1-Chloro-6-[(diaminométhylène)amino]-2-oxo-3-hexanyl}-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]pentanamide [French] [ACD/IUPAC Name]
142009-29-8 [RN]
1H-Thieno(3,4-d)imidazole-4-pentanamide, N-(4-((aminoiminomethyl)amino)-1-(chloroacetyl)butyl)hexahydro-2-oxo-, (3aS-(3aα,4β(R*),6aα))-
1H-Thieno[3,4-d]imidazole-4-pentanamide,N-[(1S)-4-[(aminoiminomethyl)amino]-1-(chloroacetyl)butyl]hexahydro-2-oxo-,(3aS,4S,6aR)- (9CI)
5-[(3AS,4S,6AR)-2-OXO-HEXAHYDROTHIENO[3,4-D]IMIDAZOLIDIN-4-YL]-N-[(3R)-1-CHLORO-6-[(DIAMINOMETHYLIDENE)AMINO]-2-OXOHEXAN-3-YL]PENTANAMIDE
Bio-arg-CH2Cl
Biotinylarginylchloromethane

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.697
Molar Refractivity: 106.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: -0.01
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 65.9±7.0 dyne/cm
Molar Volume: 277.2±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) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-015  (Modified Grain method)
    Subcooled liquid VP: 2.55E-012 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):  622
       log Kow used: -0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.050E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -26.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6470
   Biowin2 (Non-Linear Model)     :   0.0599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9925  (months      )
   Biowin4 (Primary Survey Model) :   3.3057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0712
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0979
 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):  3.4E-010 Pa (2.55E-012 mm Hg)
  Log Koa (Koawin est  ): 25.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E+003 
       Octanol/air (Koa) model:  1.7E+013 
   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 = 104.2586 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 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    :  1.402E+004
      Log Koc:  4.147 

 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: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.148E+025  hours   (1.312E+024 days)
    Half-Life from Model Lake : 3.434E+026  hours   (1.431E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.25e-016       2.46         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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