ChemSpider 2D Image | 3-(Hexyloxy)aniline | C12H19NO

3-(Hexyloxy)aniline

  • Molecular FormulaC12H19NO
  • Average mass193.285 Da
  • Monoisotopic mass193.146667 Da
  • ChemSpider ID567005

More details:

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

3-(Hexyloxy)anilin [German] [ACD/IUPAC Name]
3-(Hexyloxy)aniline [ACD/IUPAC Name]
3-(Hexyloxy)aniline [French] [ACD/IUPAC Name]
3-(hexyloxy)aniline|3-HEXYLOXY-PHENYLAMINE
55792-43-3 [RN]
Benzenamine, 3-(hexyloxy)- [ACD/Index Name]
[3-(hexyloxy)phenyl]amine
[3-(hexyloxy)phenyl]amine|3-(hexyloxy)aniline|benzenamine, 3-(hexyloxy)-
[55792-43-3] [RN]
126062-51-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00188823 [DBID]
BAS 01153224 [DBID]
EU-0052151 [DBID]
MLS000077302 [DBID]
SMR000010099 [DBID]
ZERO/000894 [DBID]
ZINC02025168 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 314.4±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.6±3.0 kJ/mol
    Flash Point: 141.2±13.6 °C
    Index of Refraction: 1.521
    Molar Refractivity: 60.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 260.71
    ACD/KOC (pH 5.5): 1839.86
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 274.20
    ACD/KOC (pH 7.4): 1935.03
    Polar Surface Area: 35 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 198.3±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000399  (Modified Grain method)
    Subcooled liquid VP: 0.00136 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):  38.91
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-007  atm-m3/mole
   Group Method:   9.52E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.608E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -4.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6621
   Biowin2 (Non-Linear Model)     :   0.9205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8773  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8067  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4550
   Biowin6 (MITI Non-Linear Model):   0.4230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0872
 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):  0.181 Pa (0.00136 mm Hg)
  Log Koa (Koawin est  ): 8.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  5.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000597 
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.0042 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.1709 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  680.3
      Log Koc:  2.833 

 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 = 2.082 (BCF = 120.7)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      86.92  hours   (3.622 days)
    Half-Life from Model Lake :       1065  hours   (44.37 days)

 Removal In Wastewater Treatment:
    Total removal:              16.20  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.54  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.126           1.19         1000       
   Water     24              360          1000       
   Soil      74.5            720          1000       
   Sediment  1.34            3.24e+003    0          
     Persistence Time: 461 hr

    Click to predict properties on the Chemicalize site


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