ChemSpider 2D Image | UNII:OS816H2S39 | C24H51N

UNII:OS816H2S39

  • Molecular FormulaC24H51N
  • Average mass353.668 Da
  • Monoisotopic mass353.402161 Da
  • ChemSpider ID92770

More details:

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

1-Hexanamine, 2-ethyl-N,N-bis(2-ethylhexyl)- [ACD/Index Name]
217-461-0 [EINECS]
2-Ethyl-N,N-bis(2-ethylhexyl)-1-hexanamin [German] [ACD/IUPAC Name]
2-Ethyl-N,N-bis(2-ethylhexyl)-1-hexanamine [ACD/IUPAC Name]
2-Éthyl-N,N-bis(2-éthylhexyl)-1-hexanamine [French] [ACD/IUPAC Name]
2-ethyl-n,n-bis(2-ethylhexyl)hexan-1-amine
UNII:OS816H2S39
[1860-26-0] [RN]
1860-26-0 [RN]
2-ethyl-N,N-bis(2-ethylhexyl)hexylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

93300_FLUKA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 347.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 148.0±9.1 °C
Index of Refraction: 1.452
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 10.67
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 7366.21
ACD/KOC (pH 5.5): 2820.39
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 99005.29
ACD/KOC (pH 7.4): 37907.39
Polar Surface Area: 3 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 433.1±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) =  10.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-005  (Modified Grain method)
    Subcooled liquid VP: 4.14E-005 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):  0.0001336
       log Kow used: 10.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-002  atm-m3/mole
   Group Method:   1.94E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.518E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.13  (KowWin est)
  Log Kaw used:  -0.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6992
   Biowin2 (Non-Linear Model)     :   0.7849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0578  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8567  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1668
   Biowin6 (MITI Non-Linear Model):   0.0941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7771
 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):  0.00552 Pa (4.14E-005 mm Hg)
  Log Koa (Koawin est  ): 10.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000543 
       Octanol/air (Koa) model:  0.00578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0193 
       Mackay model           :  0.0417 
       Octanol/air (Koa) model:  0.316 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.2572 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.09E+006
      Log Koc:  6.707 

 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 = 0.520 (BCF = 3.313)
       log Kow used: 10.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.194 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.925  hours
    Half-Life from Model Lake :      178.7  hours   (7.445 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0771          2.05         1000       
   Water     3.74            360          1000       
   Soil      28              720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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