ChemSpider 2D Image | (3R)-N~6~-(Diaminomethylene)-3-formyl-N~2~-({4-[(2-methyl-2-propanyl)carbamoyl]-1-piperazinyl}carbonyl)-L-lysine | C18H33N7O5

(3R)-N6-(Diaminomethylene)-3-formyl-N2-({4-[(2-methyl-2-propanyl)carbamoyl]-1-piperazinyl}carbonyl)-L-lysine

  • Molecular FormulaC18H33N7O5
  • Average mass427.499 Da
  • Monoisotopic mass427.254303 Da
  • ChemSpider ID4883305
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3R)-N6-(Diaminomethylen)-3-formyl-N2-({4-[(2-methyl-2-propanyl)carbamoyl]-1-piperazinyl}carbonyl)-L-lysin [German] [ACD/IUPAC Name]
(3R)-N6-(Diaminomethylene)-3-formyl-N2-({4-[(2-methyl-2-propanyl)carbamoyl]-1-piperazinyl}carbonyl)-L-lysine [ACD/IUPAC Name]
(3R)-N6-(Diaminométhylène)-3-formyl-N2-({4-[(2-méthyl-2-propanyl)carbamoyl]-1-pipérazinyl}carbonyl)-L-lysine [French] [ACD/IUPAC Name]
L-Lysine, N6-(diaminomethylene)-N2-[[4-[[(1,1-dimethylethyl)amino]carbonyl]-1-piperazinyl]carbonyl]-3-formyl-, (3R)- [ACD/Index Name]
1-(4-tert-Butylcarbamoyl-piperazine-1-carbonyl)-3-(3-guanidino-propyl)-4-oxo-azetidine-2-carboxylic acid

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: 1.609
Molar Refractivity: 108.1±0.5 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.06
ACD/LogD (pH 5.5): -2.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 312.1±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) =  -1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-015  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  1404
       log Kow used: -1.34 (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:
       Aldehydes-acid
       Aliphatic Amines-acid
       Neutral Organics-acid
       Ureas(substituted)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.34  (KowWin est)
  Log Kaw used:  -32.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7174
   Biowin2 (Non-Linear Model)     :   0.9543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4292  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2275
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1613
 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):  2.97E-010 Pa (2.23E-012 mm Hg)
  Log Koa (Koawin est  ): 31.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+004 
       Octanol/air (Koa) model:  5.3E+018 
   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 = 119.1314 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 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    :  176.4
      Log Koc:  2.247 

 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: -1.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.337E+031  hours   (9.737E+029 days)
    Half-Life from Model Lake : 2.549E+032  hours   (1.062E+031 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       6.02e-022       2.15         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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