ChemSpider 2D Image | N-Allylaniline | C9H11N

N-Allylaniline

  • Molecular FormulaC9H11N
  • Average mass133.190 Da
  • Monoisotopic mass133.089142 Da
  • ChemSpider ID61800

More details:



Featured data source



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

1U2MR [WLN]
209-633-9 [EINECS]
589-09-3 [RN]
Benzenamine, N-2-propen-1-yl- [ACD/Index Name]
Benzenamine, N-2-propenyl- [ACD/Index Name]
N-2-Propen-1-ylbenzenamine
N-Allylanilin [German] [ACD/IUPAC Name]
N-Allylaniline [ACD/IUPAC Name]
N-Allylaniline [French] [ACD/IUPAC Name]
More...

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

Q7S639GWXG [DBID]
A29003_ALDRICH [DBID]
AI3-10028 [DBID]
MFCD00008638 [DBID] [MDL number]
NSC1967 [DBID]
UNII:Q7S639GWXG [DBID]
ZINC05137914 [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: 220.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 89.4±0.0 °C
Index of Refraction: 1.569
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.77
ACD/KOC (pH 5.5): 481.24
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.12
ACD/KOC (pH 7.4): 497.65
Polar Surface Area: 12 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 137.0±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.138  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  219 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  695.4
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1119 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.478E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -3.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5785
   Biowin2 (Non-Linear Model)     :   0.7329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7919  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2673
   Biowin6 (MITI Non-Linear Model):   0.1931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1047
 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):  17.1 Pa (0.128 mm Hg)
  Log Koa (Koawin est  ): 6.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-007 
       Octanol/air (Koa) model:  3.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-006 
       Mackay model           :  1.41E-005 
       Octanol/air (Koa) model:  2.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.6441 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.653 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.1
      Log Koc:  2.345 

 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 = 1.201 (BCF = 15.89)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      124.3  hours   (5.177 days)
    Half-Life from Model Lake :       1452  hours   (60.51 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.317           2.89         1000       
   Water     27.5            360          1000       
   Soil      72              720          1000       
   Sediment  0.183           3.24e+003    0          
     Persistence Time: 437 hr




                    

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