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Search term: NJSJUUVCEGAWOL-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | L-Prolyl-L-leucine | C16H17N3

L-Prolyl-L-leucine

  • Molecular FormulaC16H17N3
  • Average mass251.326 Da
  • Monoisotopic mass251.142242 Da
  • ChemSpider ID666679

More details:






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

4-(5-Isopropyl-1H-benzimidazol-2-yl)anilin [German] [ACD/IUPAC Name]
4-(5-Isopropyl-1H-benzimidazol-2-yl)aniline [ACD/IUPAC Name]
4-(5-Isopropyl-1H-benzimidazol-2-yl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-[5-(1-methylethyl)-1H-benzimidazol-2-yl]- [ACD/Index Name]
L-Prolyl-L-leucine [ACD/IUPAC Name]
[4-(5-isopropyl-1H-benzimidazol-2-yl)phenyl]amine
303099-05-0 [RN]
4-(5-Isopropyl-1 H -benzoimidazol-2-yl)-phenylamine
4-(5-Isopropyl-1H-benzo[d]imidazol-2-yl)aniline
4-(5-isopropyl-1h-benzoimidazol-2-yl)phenylamine
More...

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

BAS 03421038 [DBID]
EU-0033679 [DBID]
ZINC00235553 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 471.9±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 270.5±16.5 °C
Index of Refraction: 1.672
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 25.60
ACD/KOC (pH 5.5): 190.86
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 205.33
ACD/KOC (pH 7.4): 1531.00
Polar Surface Area: 55 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 212.7±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-010  (Modified Grain method)
    Subcooled liquid VP: 2.4E-008 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):  22.15
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-011  atm-m3/mole
   Group Method:   6.14E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.837E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -9.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4488
   Biowin2 (Non-Linear Model)     :   0.1312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1447
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3503
 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):  3.2E-006 Pa (2.4E-008 mm Hg)
  Log Koa (Koawin est  ): 12.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.9415 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5452
      Log Koc:  3.737 

 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 = 2.024 (BCF = 105.7)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.809E+007  hours   (2.004E+006 days)
    Half-Life from Model Lake : 5.246E+008  hours   (2.186E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.00672         1.75         1000       
   Water     12.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.965           8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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