ChemSpider 2D Image | Methyl 4-[({[(2R,5S)-5-{[(2S)-2-(aminomethyl)-1-pyrrolidinyl]carbonyl}-2-pyrrolidinyl]methyl}carbamoyl)amino]benzoate | C20H29N5O4

Methyl 4-[({[(2R,5S)-5-{[(2S)-2-(aminomethyl)-1-pyrrolidinyl]carbonyl}-2-pyrrolidinyl]methyl}carbamoyl)amino]benzoate

  • Molecular FormulaC20H29N5O4
  • Average mass403.475 Da
  • Monoisotopic mass403.221954 Da
  • ChemSpider ID10015418

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-[({[(2R,5S)-5-{[(2S)-2-(Aminométhyl)-1-pyrrolidinyl]carbonyl}-2-pyrrolidinyl]méthyl}carbamoyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[[[(2R,5S)-5-[[(2S)-2-(aminomethyl)-1-pyrrolidinyl]carbonyl]-2-pyrrolidinyl]methyl]amino]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-[({[(2R,5S)-5-{[(2S)-2-(aminomethyl)-1-pyrrolidinyl]carbonyl}-2-pyrrolidinyl]methyl}carbamoyl)amino]benzoate [ACD/IUPAC Name]
METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE
Methyl-4-[({[(2R,5S)-5-{[(2S)-2-(aminomethyl)-1-pyrrolidinyl]carbonyl}-2-pyrrolidinyl]methyl}carbamoyl)amino]benzoat [German] [ACD/IUPAC Name]
methyl 4-[({[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate
methyl 4-[({[(2R,5S)-5-{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 607.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 320.9±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 108.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.27
ACD/LogD (pH 5.5): -3.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 321.8±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-013  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  1068
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6819e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.819E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -22.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2474
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4424  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7866  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3168
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0964
 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):  1.6E-008 Pa (1.2E-010 mm Hg)
  Log Koa (Koawin est  ): 22.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  188 
       Octanol/air (Koa) model:  1.89E+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 = 173.7346 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 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    :  3229
      Log Koc:  3.509 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.253E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.753  years  
  Kb Half-Life at pH 7:      17.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.142E+021  hours   (4.758E+019 days)
    Half-Life from Model Lake : 1.246E+022  hours   (5.19E+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       1.81e-013       1.48         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement