ChemSpider 2D Image | Propylaniline | C9H13N

Propylaniline

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID11653

More details:

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

622-80-0 [RN]
Benzenamine, N-propyl- [ACD/Index Name]
MFCD00048678 [MDL number]
N-Phenyl-n-propylamine
N-Propylanilin [German] [ACD/IUPAC Name]
N-Propylaniline [ACD/IUPAC Name]
N-Propylaniline [French] [ACD/IUPAC Name]
Propylaniline
[622-80-0] [RN]
210-754-4 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-08884 [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: 221.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 86.8±14.2 °C
Index of Refraction: 1.549
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 39.72
ACD/KOC (pH 5.5): 446.26
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 53.20
ACD/KOC (pH 7.4): 597.73
Polar Surface Area: 12 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 141.9±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) =  2.61
    Log Kow (Exper. database match) =  2.45
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.118  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  222 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  708.6
       log Kow used: 2.45 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1097.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.963E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (exp database)
  Log Kaw used:  -3.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5775
   Biowin2 (Non-Linear Model)     :   0.7273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7874  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2925
   Biowin6 (MITI Non-Linear Model):   0.2451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2717
 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):  14.7 Pa (0.11 mm Hg)
  Log Koa (Koawin est  ): 5.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-007 
       Octanol/air (Koa) model:  2.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-006 
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  1.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6581 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.19E-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 = 1.187 (BCF = 15.36)
       log Kow used: 2.45 (expkow database)

 Volatilization from Water:
    Henry LC:  7.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      93.56  hours   (3.898 days)
    Half-Life from Model Lake :       1118  hours   (46.59 days)

 Removal In Wastewater Treatment:
    Total removal:               3.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.85  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.508           4.7          1000       
   Water     27.6            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.177           3.24e+003    0          
     Persistence Time: 435 hr

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