ChemSpider 2D Image | N-Oleyl-1,3-propanediamine | C21H44N2

N-Oleyl-1,3-propanediamine

  • Molecular FormulaC21H44N2
  • Average mass324.587 Da
  • Monoisotopic mass324.350464 Da
  • ChemSpider ID4940590
  • Double-bond stereo - Double-bond stereo


More details:






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

(Z)-N-9-octadecenylpropane-1,3-diamine
1,3-Propanediamine, N-(9Z)-9-octadecenyl-
1,3-propanediamine, N-[(9Z)-9-octadecenyl]-
1,3-Propanediamine, N1-[(9Z)-9-octadecen-1-yl]- [ACD/Index Name]
230-528-9 [EINECS]
7173-62-8 [RN]
N-[(9Z)-9-Octadecen-1-yl]-1,3-propandiamin [German] [ACD/IUPAC Name]
N-[(9Z)-9-Octadecen-1-yl]-1,3-propanediamine [ACD/IUPAC Name]
N-[(9Z)-9-Octadécén-1-yl]-1,3-propanediamine [French] [ACD/IUPAC Name]
N-[(9Z)-Octadec-9-en-1-yl]propane-1,3-diamine
More...

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

54XL96S8SY [DBID]
UNII:54XL96S8SY [DBID]
UNII-54XL96S8SY [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 435.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 257.5±27.6 °C
Index of Refraction: 1.471
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 7.73
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 11.25
ACD/KOC (pH 5.5): 13.47
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 17.58
ACD/KOC (pH 7.4): 21.05
Polar Surface Area: 38 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 381.3±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) =  7.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-007  (Modified Grain method)
    Subcooled liquid VP: 7.41E-006 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):  0.03723
       log Kow used: 7.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-007  atm-m3/mole
   Group Method:   4.99E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.564E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.47  (KowWin est)
  Log Kaw used:  -4.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0091
   Biowin2 (Non-Linear Model)     :   0.9215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7153
   Biowin6 (MITI Non-Linear Model):   0.5970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1141
 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):  0.000988 Pa (7.41E-006 mm Hg)
  Log Koa (Koawin est  ): 12.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00304 
       Octanol/air (Koa) model:  0.541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0988 
       Mackay model           :  0.195 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.0224 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 200.6224 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.665 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.640 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): 0.147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.089E+006
      Log Koc:  6.320 

 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 = 2.663 (BCF = 460.2)
       log Kow used: 7.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.114E+004  hours   (880.9 days)
    Half-Life from Model Lake : 2.308E+005  hours   (9616 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0295          0.817        1000       
   Water     3.86            360          1000       
   Soil      29.2            720          1000       
   Sediment  66.9            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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