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Search term: 19718-92-4 (Found by approved synonym)
ChemSpider 2D Image | L-Prolyl-L-leucine | C8H19NO2

L-Prolyl-L-leucine

  • Molecular FormulaC8H19NO2
  • Average mass161.242 Da
  • Monoisotopic mass161.141586 Da
  • ChemSpider ID8550177

More details:

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

(4,4-Dimethoxy-butyl)-dimethyl-amine
19718-92-4 [RN]
1-Butanamine, 4,4-dimethoxy-N,N-dimethyl- [ACD/Index Name]
4,4-Dimethoxy-N,N-dimethyl-1-butanamin [German] [ACD/IUPAC Name]
4,4-Dimethoxy-N,N-dimethyl-1-butanamine [ACD/IUPAC Name]
4,4-Diméthoxy-N,N-diméthyl-1-butanamine [French] [ACD/IUPAC Name]
4,4-Dimethoxy-N,N-dimethylbutan-1-amine
L-Prolyl-L-leucine [ACD/IUPAC Name]
(4,4-dimethoxybutyl)dimethylamine
[19718-92-4] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 189.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.6±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.5±3.0 kJ/mol
    Flash Point: 49.2±11.5 °C
    Index of Refraction: 1.425
    Molar Refractivity: 46.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.53
    ACD/LogD (pH 5.5): -2.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 22 Å2
    Polarizability: 18.3±0.5 10-24cm3
    Surface Tension: 27.1±3.0 dyne/cm
    Molar Volume: 180.9±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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.066e+005
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3093e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-008  atm-m3/mole
   Group Method:   3.97E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.858E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -5.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2292
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2498
   Biowin6 (MITI Non-Linear Model):   0.1282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1594
 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):  156 Pa (1.17 mm Hg)
  Log Koa (Koawin est  ): 6.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-008 
       Octanol/air (Koa) model:  2.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-007 
       Mackay model           :  1.54E-006 
       Octanol/air (Koa) model:  2.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.4324 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.12E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.267E+004  hours   (527.8 days)
    Half-Life from Model Lake : 1.383E+005  hours   (5762 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.187           2.78         1000       
   Water     51.2            900          1000       
   Soil      48.5            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 634 hr

    Click to predict properties on the Chemicalize site


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