ChemSpider 2D Image | 4-Octyloxyaniline | C14H23NO

4-Octyloxyaniline

  • Molecular FormulaC14H23NO
  • Average mass221.339 Da
  • Monoisotopic mass221.177963 Da
  • ChemSpider ID110085

More details:

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

39905-45-8 [RN]
4-(Octyloxy)anilin [German] [ACD/IUPAC Name]
4-(Octyloxy)aniline [ACD/IUPAC Name]
4-(Octyloxy)aniline [French] [ACD/IUPAC Name]
4-(Octyloxy)benzenamine
4-Octyloxyaniline
Benzenamine, 4-(octyloxy)- [ACD/Index Name]
MFCD00025333 [MDL number]
p-octyloxyaniline
[39905-45-8] [RN]
More...

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

514217_ALDRICH [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: 341.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 152.2±13.6 °C
Index of Refraction: 1.514
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 877.46
ACD/KOC (pH 5.5): 3931.53
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1347.56
ACD/KOC (pH 7.4): 6037.83
Polar Surface Area: 35 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 231.3±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000324 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):  4.035
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-007  atm-m3/mole
   Group Method:   1.90E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.360E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -4.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6488
   Biowin2 (Non-Linear Model)     :   0.8860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8153  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7662  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4704
   Biowin6 (MITI Non-Linear Model):   0.4350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1392
 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):  0.0432 Pa (0.000324 mm Hg)
  Log Koa (Koawin est  ): 9.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-005 
       Octanol/air (Koa) model:  0.000286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0025 
       Mackay model           :  0.00552 
       Octanol/air (Koa) model:  0.0223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.1120 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00401 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2314
      Log Koc:  3.364 

 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 = 1.838 (BCF = 68.84)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      47.36  hours   (1.974 days)
    Half-Life from Model Lake :      641.4  hours   (26.73 days)

 Removal In Wastewater Treatment:
    Total removal:              60.90  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.96  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.226           2.31         1000       
   Water     20.8            360          1000       
   Soil      69.2            720          1000       
   Sediment  9.72            3.24e+003    0          
     Persistence Time: 500 hr

Click to predict properties on the Chemicalize site


Advertisement