ChemSpider 2D Image | 4-Heptylaniline | C13H21N

4-Heptylaniline

  • Molecular FormulaC13H21N
  • Average mass191.313 Da
  • Monoisotopic mass191.167404 Da
  • ChemSpider ID125408

More details:

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

2936392 [Beilstein]
37529-27-4 [RN]
4-Heptylanilin [German] [ACD/IUPAC Name]
4-Heptylaniline [ACD/IUPAC Name]
4-Heptylaniline [French] [ACD/IUPAC Name]
4-Heptylbenzenamine
626-605-5 [EINECS]
Benzenamine, 4-heptyl- [ACD/Index Name]
p-Heptylaniline
ZR D7 [WLN]
More...

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

305073_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00007928 [DBID] [MDL number]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 282.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 128.9±8.3 °C
Index of Refraction: 1.522
Molar Refractivity: 63.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1338.93
ACD/KOC (pH 5.5): 5595.13
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1727.65
ACD/KOC (pH 7.4): 7219.56
Polar Surface Area: 26 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 207.1±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000469  (Modified Grain method)
    Subcooled liquid VP: 0.0014 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):  6.057
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-005  atm-m3/mole
   Group Method:   2.03E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.949E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -3.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5858
   Biowin2 (Non-Linear Model)     :   0.6912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8649  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2099
   Biowin6 (MITI Non-Linear Model):   0.1543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2126
 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):  0.187 Pa (0.0014 mm Hg)
  Log Koa (Koawin est  ): 7.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  1.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00058 
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.00155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.2646 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2991
      Log Koc:  3.476 

 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 = 2.819 (BCF = 658.9)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       41.3  hours   (1.721 days)
    Half-Life from Model Lake :      566.6  hours   (23.61 days)

 Removal In Wastewater Treatment:
    Total removal:              59.91  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.95  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.184           1.84         1000       
   Water     20.9            360          1000       
   Soil      69.6            720          1000       
   Sediment  9.33            3.24e+003    0          
     Persistence Time: 497 hr

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