ChemSpider 2D Image | Oleamine | C18H37N

Oleamine

  • Molecular FormulaC18H37N
  • Average mass267.493 Da
  • Monoisotopic mass267.292603 Da
  • ChemSpider ID4512354
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z)-9-Octadecen-1-amin [German] [ACD/IUPAC Name]
(9Z)-9-Octadecen-1-amine [ACD/IUPAC Name]
(9Z)-9-Octadécén-1-amine [French] [ACD/IUPAC Name]
(9Z)-Octadec-9-en-1-amine
112-90-3 [RN]
204-015-5 [EINECS]
9-Octadecen-1-amine, (9Z)- [ACD/Index Name]
MFCD00066507 [MDL number]
Oleamine
oleyl amine
More...

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

75350_FLUKA [DBID]
BRN 1723960 [DBID]
HSDB 5579 [DBID]
NSC66461 [DBID]
O7805_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 364.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 154.4±0.0 °C
Index of Refraction: 1.464
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.85
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 105.12
ACD/KOC (pH 5.5): 128.45
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 175.25
ACD/KOC (pH 7.4): 214.14
Polar Surface Area: 26 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 322.9±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) =  7.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-007  (Modified Grain method)
    MP  (exp database):  246 deg C
    Subcooled liquid VP: 0.000168 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):  0.07639
       log Kow used: 7.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-004  atm-m3/mole
   Group Method:   5.73E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.101E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.50  (KowWin est)
  Log Kaw used:  -1.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8825
   Biowin2 (Non-Linear Model)     :   0.8969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9308  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7741  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7036
   Biowin6 (MITI Non-Linear Model):   0.7384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8589
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0224 Pa (0.000168 mm Hg)
  Log Koa (Koawin est  ): 8.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  0.000231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00481 
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.0181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.2413 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 114.8413 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.197 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.118 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.198E+005
      Log Koc:  5.505 

 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 = 2.632 (BCF = 428.1)
       log Kow used: 7.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000573 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3.34  hours
    Half-Life from Model Lake :      173.6  hours   (7.232 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0437          1.12         1000       
   Water     3.88            360          1000       
   Soil      28.7            720          1000       
   Sediment  67.4            3.24e+003    0          
     Persistence Time: 1.22e+003 hr




                    

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