ChemSpider 2D Image | DIETHYLHEXYLAMINE | C10H23N

DIETHYLHEXYLAMINE

  • Molecular FormulaC10H23N
  • Average mass157.296 Da
  • Monoisotopic mass157.183044 Da
  • ChemSpider ID457141

More details:

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

1-Hexanamine, N,N-diethyl
1-Hexanamine, N,N-diethyl- [ACD/Index Name]
DIETHYLHEXYLAMINE
N,N-Diethyl-1-hexanamin [German] [ACD/IUPAC Name]
N,N-Diethyl-1-hexanamine [ACD/IUPAC Name]
N,N-Diéthyl-1-hexanamine [French] [ACD/IUPAC Name]
N,N-Diethylhexan-1-amine
106-20-7 [RN]
203-372-4 [EINECS]
44979-90-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 184.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 54.2±6.1 °C
Index of Refraction: 1.432
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.04
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.13
Polar Surface Area: 3 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 200.9±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.756  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  770.6
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  486.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-004  atm-m3/mole
   Group Method:   8.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.031E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -1.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5758
   Biowin2 (Non-Linear Model)     :   0.5977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8951  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5065
   Biowin6 (MITI Non-Linear Model):   0.5522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6133
 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):  91.6 Pa (0.687 mm Hg)
  Log Koa (Koawin est  ): 5.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-008 
       Octanol/air (Koa) model:  6.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-006 
       Mackay model           :  2.62E-006 
       Octanol/air (Koa) model:  5.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.9462 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1240
      Log Koc:  3.094 

 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 = 1.977 (BCF = 94.79)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.000888 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.107  hours
    Half-Life from Model Lake :      128.1  hours   (5.339 days)

 Removal In Wastewater Treatment:
    Total removal:              35.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    10.86  percent
    Total to Air:               24.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.477           2.57         1000       
   Water     18.2            360          1000       
   Soil      80.6            720          1000       
   Sediment  0.774           3.24e+003    0          
     Persistence Time: 378 hr

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