ChemSpider 2D Image | 3-Decanamine | C10H23N

3-Decanamine

  • Molecular FormulaC10H23N
  • Average mass157.296 Da
  • Monoisotopic mass157.183044 Da
  • ChemSpider ID2282754

More details:






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

3-Decanamin [German] [ACD/IUPAC Name]
3-Decanamine [ACD/Index Name] [ACD/IUPAC Name]
3-Décanamine [French] [ACD/IUPAC Name]
4088-36-2 [RN]
decan-3-amine
N-Ethyloctylamine

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

Density: 0.8±0.1 g/cm3
Boiling Point: 211.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 81.8±13.0 °C
Index of Refraction: 1.438
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.68
Polar Surface Area: 26 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 197.7±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.258  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  488.7
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  302.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -2.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9349
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9331  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5735
   Biowin6 (MITI Non-Linear Model):   0.6560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5526
 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):  31.6 Pa (0.237 mm Hg)
  Log Koa (Koawin est  ): 6.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-008 
       Octanol/air (Koa) model:  3.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.43E-006 
       Mackay model           :  7.59E-006 
       Octanol/air (Koa) model:  2.54E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9932 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2097
      Log Koc:  3.322 

 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 = 2.155 (BCF = 142.9)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8.85  hours
    Half-Life from Model Lake :      201.7  hours   (8.405 days)

 Removal In Wastewater Treatment:
    Total removal:              22.26  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    18.14  percent
    Total to Air:                3.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.544           4.43         1000       
   Water     20.8            360          1000       
   Soil      77.2            720          1000       
   Sediment  1.43            3.24e+003    0          
     Persistence Time: 442 hr




                    

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