ChemSpider 2D Image | 4-Pentylaniline | C11H17N

4-Pentylaniline

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID84106

More details:

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

33228-44-3 [RN]
4-Pentylanilin [German] [ACD/IUPAC Name]
4-Pentylaniline [ACD/IUPAC Name]
4-Pentylaniline [French] [ACD/IUPAC Name]
4-Pentylbenzenamine
622-989-3 [EINECS]
Benzenamine, 4-pentyl- [ACD/Index Name]
ZR D5 [WLN]
[33228-44-3] [RN]
4-Amylaniline
More...

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

8ROJ0G9HIU [DBID]
222135_ALDRICH [DBID]
AIDS018981 [DBID]
AIDS-018981 [DBID]
CCRIS 4693 [DBID]
UNII:8ROJ0G9HIU [DBID]
ZINC02166826 [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: 266.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 113.5±7.7 °C
Index of Refraction: 1.532
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 196.40
ACD/KOC (pH 5.5): 1387.34
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 272.09
ACD/KOC (pH 7.4): 1922.07
Polar Surface Area: 26 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 174.1±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) =  3.59
    Log Kow (Exper. database match) =  3.39
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00368  (Modified Grain method)
    Subcooled liquid VP: 0.00698 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):  84.19
       log Kow used: 3.39 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-006  atm-m3/mole
   Group Method:   1.02E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.390E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (exp database)
  Log Kaw used:  -3.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5992
   Biowin2 (Non-Linear Model)     :   0.7693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9269  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1946
   Biowin6 (MITI Non-Linear Model):   0.1480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2646
 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):  0.931 Pa (0.00698 mm Hg)
  Log Koa (Koawin est  ): 6.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E-006 
       Octanol/air (Koa) model:  2.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000116 
       Mackay model           :  0.000258 
       Octanol/air (Koa) model:  0.000181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.4385 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  879.3
      Log Koc:  2.944 

 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 = 1.910 (BCF = 81.34)
       log Kow used: 3.39 (expkow database)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      74.65  hours   (3.11 days)
    Half-Life from Model Lake :      921.5  hours   (38.39 days)

 Removal In Wastewater Treatment:
    Total removal:              11.25  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.57  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.199           1.88         1000       
   Water     24.3            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.864           3.24e+003    0          
     Persistence Time: 458 hr

Click to predict properties on the Chemicalize site


Advertisement