ChemSpider 2D Image | (2S)-1-(Allyloxy)-3-(4-hydroxyphenyl)-1-oxo-2-propanaminium | C12H16NO3

(2S)-1-(Allyloxy)-3-(4-hydroxyphenyl)-1-oxo-2-propanaminium

  • Molecular FormulaC12H16NO3
  • Average mass222.260 Da
  • Monoisotopic mass222.112473 Da
  • ChemSpider ID5385975

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-(Allyloxy)-3-(4-hydroxyphenyl)-1-oxo-2-propanaminium [ACD/IUPAC Name]
(2S)-1-(Allyloxy)-3-(4-hydroxyphenyl)-1-oxo-2-propanaminium [German] [ACD/IUPAC Name]
(2S)-1-(Allyloxy)-3-(4-hydroxyphényl)-1-oxo-2-propanaminium [French] [ACD/IUPAC Name]
Benzeneethanaminium, 4-hydroxy-α-[(2-propen-1-yloxy)carbonyl]-, (αS)- [ACD/Index Name]

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

ZINC02584452 [DBID]

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

Density:
Boiling Point: 369.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 177.4±25.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.68
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 2.70
ACD/KOC (pH 7.4): 59.35
Polar Surface Area: 74 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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-006  (Modified Grain method)
    Subcooled liquid VP: 6.4E-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):  8.481e+004
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83920 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.959E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -9.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1407
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8564  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7719  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4896
   Biowin6 (MITI Non-Linear Model):   0.3916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4020
 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):  0.00853 Pa (6.4E-005 mm Hg)
  Log Koa (Koawin est  ): 11.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000352 
       Octanol/air (Koa) model:  0.028 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0125 
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  0.691 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5658 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1768
      Log Koc:  3.247 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.254E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.971  days   
  Kb Half-Life at pH 7:       1.751  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.373 (BCF = 2.359)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.653E+008  hours   (6.886E+006 days)
    Half-Life from Model Lake : 1.803E+009  hours   (7.512E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000114        2.36         1000       
   Water     30.5            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 640 hr

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