ChemSpider 2D Image | 4-Hexyloxyaniline | C12H19NO

4-Hexyloxyaniline

  • Molecular FormulaC12H19NO
  • Average mass193.285 Da
  • Monoisotopic mass193.146667 Da
  • ChemSpider ID35159

More details:

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

254-696-8 [EINECS]
2936950 [Beilstein]
39905-57-2 [RN]
4-(Hexyloxy)anilin [German] [ACD/IUPAC Name]
4-(Hexyloxy)aniline [ACD/IUPAC Name]
4-(Hexyloxy)aniline [French] [ACD/IUPAC Name]
4-Hexyloxyaniline
Benzenamine, 4-(hexyloxy)- [ACD/Index Name]
p-Hexyloxyaniline
ZR DO6 [WLN]
More...

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

VMX449YP3L [DBID]
222100_ALDRICH [DBID]
BRN 2936950 [DBID]
CCRIS 4693 [DBID]
MFCD00007868 [DBID] [MDL number]
UNII:VMX449YP3L [DBID]
UNII-VMX449YP3L [DBID]
ZINC01670233 [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: 316.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 137.8±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: 3.40
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 150.41
ACD/KOC (pH 5.5): 1107.24
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 234.78
ACD/KOC (pH 7.4): 1728.37
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
    Log Kow (Exper. database match) =  3.64
       Exper. Ref:  RAMOS,EU ET AL. (1998A)

 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):  0.000914  (Modified Grain method)
    MP  (exp database):  44 deg C
    BP  (exp database):  156.5 @ 5 mm Hg deg C
    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):  36.85
       log Kow used: 3.64 (expkow database)
       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]:  6.308E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (exp database)
  Log Kaw used:  -4.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.362
      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  ): 8.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  5.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000597 
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.0045 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2859 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 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 = 2.103 (BCF = 126.7)
       log Kow used: 3.64 (expkow database)

 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:              17.04  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.38  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       0.246           2.37         1000       
   Water     24              360          1000       
   Soil      74.4            720          1000       
   Sediment  1.42            3.24e+003    0          
     Persistence Time: 462 hr

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