ChemSpider 2D Image | MFCD00274227 | C12H27N

MFCD00274227

  • Molecular FormulaC12H27N
  • Average mass185.350 Da
  • Monoisotopic mass185.214355 Da
  • ChemSpider ID2588377

More details:

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

288325-45-1 [RN]
2-Pentanamine, N,N-diethyl-2,4,4-trimethyl- [ACD/Index Name]
MFCD00274227
N,N-Diethyl-2,4,4-trimethyl-2-pentanamin [German] [ACD/IUPAC Name]
N,N-Diethyl-2,4,4-trimethyl-2-pentanamine [ACD/IUPAC Name]
N,N-Diéthyl-2,4,4-triméthyl-2-pentanamine [French] [ACD/IUPAC Name]
N,N-DIETHYL-TERT-OCTYLAMINE
2-PENTANAMINE,N,N-DIETHYL-2,4,4-TRIMETHYL-
N,N-diethyl-2,4,4-trimethylpentan-2-amine
tert-Octyldiethylamine

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

Density: 0.8±0.1 g/cm3
Boiling Point: 193.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 58.1±8.5 °C
Index of Refraction: 1.437
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.54
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.13
Polar Surface Area: 3 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 234.0±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.754  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  127.3
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  293.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -1.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0862
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1105  (months      )
   Biowin4 (Primary Survey Model) :   2.9854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3622
   Biowin6 (MITI Non-Linear Model):   0.1912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3863
 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):  91.5 Pa (0.686 mm Hg)
  Log Koa (Koawin est  ): 5.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-008 
       Octanol/air (Koa) model:  2.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-006 
       Mackay model           :  2.62E-006 
       Octanol/air (Koa) model:  1.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.9564 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.493 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    :  1976
      Log Koc:  3.296 

 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 = 2.562 (BCF = 364.7)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.000468 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.093  hours
    Half-Life from Model Lake :      147.9  hours   (6.162 days)

 Removal In Wastewater Treatment:
    Total removal:              49.68  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    39.28  percent
    Total to Air:               10.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.145           2.99         1000       
   Water     7.21            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  3.86            1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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