ChemSpider 2D Image | L-Prolyl-L-leucine | C16H19N3

L-Prolyl-L-leucine

  • Molecular FormulaC16H19N3
  • Average mass253.342 Da
  • Monoisotopic mass253.157898 Da
  • ChemSpider ID927377

More details:






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

4-Pyridinemethanamine, N-[4-(1-pyrrolidinyl)phenyl]- [ACD/Index Name]
L-Prolyl-L-leucine [ACD/IUPAC Name]
N-(4-Pyridinylmethyl)-4-(1-pyrrolidinyl)anilin [German] [ACD/IUPAC Name]
N-(4-Pyridinylmethyl)-4-(1-pyrrolidinyl)aniline [ACD/IUPAC Name]
N-(4-Pyridinylméthyl)-4-(1-pyrrolidinyl)aniline [French] [ACD/IUPAC Name]
N-(pyridin-4-ylmethyl)-4-(pyrrolidin-1-yl)aniline
Pyridin-4-ylmethyl-(4-pyrrolidin-1-yl-phenyl)-amine
(4-pyridylmethyl)(4-pyrrolidinylphenyl)amine
(pyridin-4-ylmethyl)(4-pyrrolidin-1-ylphenyl)amine
774555-85-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07019774 [DBID]
ZINC00806052 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.0±24.6 °C
Index of Refraction: 1.643
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.40
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 33.53
ACD/KOC (pH 7.4): 364.78
Polar Surface Area: 28 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 217.3±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-006  (Modified Grain method)
    Subcooled liquid VP: 3.02E-005 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):  1539
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1463 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.527E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -9.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0334
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0354  (months      )
   Biowin4 (Primary Survey Model) :   3.0671  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2286
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1264
 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):  0.00403 Pa (3.02E-005 mm Hg)
  Log Koa (Koawin est  ): 12.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000745 
       Octanol/air (Koa) model:  0.853 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0262 
       Mackay model           :  0.0563 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.1705 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0412 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.023E+004
      Log Koc:  4.480 

 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 = 1.525 (BCF = 33.52)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.707E+008  hours   (7.112E+006 days)
    Half-Life from Model Lake : 1.862E+009  hours   (7.758E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       2.92e-005       1.15         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.63e+003 hr




                    

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