ChemSpider 2D Image | 4-Hexylanilin | C12H19N

4-Hexylanilin

  • Molecular FormulaC12H19N
  • Average mass177.286 Da
  • Monoisotopic mass177.151749 Da
  • ChemSpider ID33438

More details:

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

2085111 [Beilstein]
251-409-8 [EINECS]
33228-45-4 [RN]
4-Hexylanilin [ACD/IUPAC Name]
4-Hexylanilin [German] [ACD/IUPAC Name]
4-Hexylaniline [ACD/IUPAC Name]
4-Hexylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-hexyl- [ACD/Index Name]
ZR D6 [WLN]
[33228-45-4] [RN]
More...

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

U3C0879ZGC [DBID]
233501_ALDRICH [DBID]
BRN 2085111 [DBID]
CCRIS 4693 [DBID]
MFCD00007927 [DBID] [MDL number]
UNII:U3C0879ZGC [DBID]
ZINC02010291 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 283.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 121.4±7.7 °C
Index of Refraction: 1.527
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 569.26
ACD/KOC (pH 5.5): 3022.57
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 743.70
ACD/KOC (pH 7.4): 3948.80
Polar Surface Area: 26 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 190.6±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) =  4.08
    Log Kow (Exper. database match) =  4.21
       Exper. Ref:  SCHULTZ,TW ET AL. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00248  (Modified Grain method)
    BP  (exp database):  279-285 deg C
    Subcooled liquid VP: 0.00591 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):  14.41
       log Kow used: 4.21 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-006  atm-m3/mole
   Group Method:   1.44E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.015E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (exp database)
  Log Kaw used:  -3.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5925
   Biowin2 (Non-Linear Model)     :   0.7320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8959  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2023
   Biowin6 (MITI Non-Linear Model):   0.1512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2386
 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):  0.788 Pa (0.00591 mm Hg)
  Log Koa (Koawin est  ): 7.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-006 
       Octanol/air (Koa) model:  1.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000137 
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  0.000899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.8515 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1622
      Log Koc:  3.210 

 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 = 2.542 (BCF = 348.1)
       log Kow used: 4.21 (expkow database)

 Volatilization from Water:
    Henry LC:  1.44E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       55.5  hours   (2.312 days)
    Half-Life from Model Lake :      717.1  hours   (29.88 days)

 Removal In Wastewater Treatment:
    Total removal:              40.82  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.95  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.191           1.86         1000       
   Water     22.6            360          1000       
   Soil      72.7            720          1000       
   Sediment  4.55            3.24e+003    0          
     Persistence Time: 476 hr

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