ChemSpider 2D Image | EO3850000 | C8H19N

EO3850000

  • Molecular FormulaC8H19N
  • Average mass129.243 Da
  • Monoisotopic mass129.151749 Da
  • ChemSpider ID54977

More details:






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

1,1,3,3-Tetramethylbutylamine
107-45-9 [RN]
2,4,4-Trimethyl-2-pentanamin [German] [ACD/IUPAC Name]
2,4,4-Trimethyl-2-pentanamine [ACD/IUPAC Name]
2,4,4-Triméthyl-2-pentanamine [French] [ACD/IUPAC Name]
2,4,4-trimethylpentan-2-amine
203-491-1 [EINECS]
2-Amino-2,4,4-trimethylpentane
2-Pentanamine, 2,4,4-trimethyl- [ACD/Index Name]
EO3850000
More...

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

1732753 [DBID]
S84LIL883B [DBID]
AI3-52247 [DBID]
BRN 1732753 [DBID]
NSC 33852 [DBID]
NSC33852 [DBID]
O6000_ALDRICH [DBID]
UNII:S84LIL883B [DBID]
UNII-S84LIL883B [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      890 (estimated with error: 83) NIST Spectra mainlib_227932, replib_134104, replib_2779
      873.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 107459; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      885 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 107459; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 143.4±8.0 °C at 760 mmHg
Vapour Pressure: 5.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 32.2±0.0 °C
Index of Refraction: 1.431
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 164.4±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  137-143 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5939
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10670 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.088E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -2.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4720
   Biowin2 (Non-Linear Model)     :   0.2381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5476
   Biowin6 (MITI Non-Linear Model):   0.4587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0270
 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):  896 Pa (6.72 mm Hg)
  Log Koa (Koawin est  ): 5.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-009 
       Octanol/air (Koa) model:  4.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-007 
       Mackay model           :  2.68E-007 
       Octanol/air (Koa) model:  3.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2494 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.94E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  295.4
      Log Koc:  2.470 

 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 = 1.284 (BCF = 19.24)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.24  hours
    Half-Life from Model Lake :      239.8  hours   (9.99 days)

 Removal In Wastewater Treatment:
    Total removal:               6.09  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.18  percent
    Total to Air:                2.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.753           11           1000       
   Water     20.4            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 825 hr




                    

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