ChemSpider 2D Image | 4-Hydroxy-N-(3-phenyl-2-propyn-1-yl)-N,N-dipropyl-2-butyn-1-aminium | C19H26NO

4-Hydroxy-N-(3-phenyl-2-propyn-1-yl)-N,N-dipropyl-2-butyn-1-aminium

  • Molecular FormulaC19H26NO
  • Average mass284.415 Da
  • Monoisotopic mass284.200897 Da
  • ChemSpider ID1271106

  • Charge - Charge

More details:

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

2-Butyn-1-aminium, 4-hydroxy-N-(3-phenyl-2-propyn-1-yl)-N,N-dipropyl- [ACD/Index Name]
4-Hydroxy-N-(3-phenyl-2-propin-1-yl)-N,N-dipropyl-2-butin-1-aminium [German] [ACD/IUPAC Name]
4-Hydroxy-N-(3-phenyl-2-propyn-1-yl)-N,N-dipropyl-2-butyn-1-aminium [ACD/IUPAC Name]
4-Hydroxy-N-(3-phényl-2-propyn-1-yl)-N,N-dipropyl-2-butyn-1-aminium [French] [ACD/IUPAC Name]
4-Hydroxy-N-(3-phenylprop-2-yn-1-yl)-N,N-dipropylbut-2-yn-1-aminium

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

ZINC01755125 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): -0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.30
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.30
Polar Surface Area: 20 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-014  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  9.781e+004
       log Kow used: -0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85724 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.395E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.95  (KowWin est)
  Log Kaw used:  -16.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8990
   Biowin2 (Non-Linear Model)     :   0.8684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7526  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4057
   Biowin6 (MITI Non-Linear Model):   0.3143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2950
 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):  3.95E-010 Pa (2.96E-012 mm Hg)
  Log Koa (Koawin est  ): 15.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E+003 
       Octanol/air (Koa) model:  906 
   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 =  99.8017 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.286 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.039000 E-17 cm3/molecule-sec
      Half-Life =    29.385 Days (at 7E11 mol/cm3)
   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    :  1.156E+004
      Log Koc:  4.063 

 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: -0.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.327E+015  hours   (5.53E+013 days)
    Half-Life from Model Lake : 1.448E+016  hours   (6.033E+014 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       8.39e-006       2.56         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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