ChemSpider 2D Image | Methylhexanamine | C7H17N

Methylhexanamine

  • Molecular FormulaC7H17N
  • Average mass115.217 Da
  • Monoisotopic mass115.136101 Da
  • ChemSpider ID7467

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

1,3-Dimethylamylamine
1,3-Dimethylpentylamine
105-41-9 [RN]
203-296-1 [EINECS]
2-Amino-4-methylhexane
2-Hexanamine, 4-methyl- [ACD/Index Name]
2-Hexanamine, 4-methyl- (9CI)
4-Methyl-2-hexanamin [German] [ACD/IUPAC Name]
4-Methyl-2-hexanamine [ACD/IUPAC Name]
4-Méthyl-2-hexanamine [French] [ACD/IUPAC Name]
More...

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

AI3-16556 [DBID]
BRN 1731697 [DBID]
MFCD00025613 [DBID]
NSC 1106 [DBID]
NSC1106 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 133.9±8.0 °C at 760 mmHg
Vapour Pressure: 8.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 28.9±13.3 °C
Index of Refraction: 1.424
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 148.5±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  132.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.518e+004
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.929E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -2.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8465
   Biowin2 (Non-Linear Model)     :   0.9229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9690  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4014
   Biowin6 (MITI Non-Linear Model):   0.4092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4949
 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):  1.1E+003 Pa (8.26 mm Hg)
  Log Koa (Koawin est  ): 4.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-009 
       Octanol/air (Koa) model:  2.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.84E-008 
       Mackay model           :  2.18E-007 
       Octanol/air (Koa) model:  1.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1904 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.58E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.2
      Log Koc:  2.447 

 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 = 0.964 (BCF = 9.205)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.24  hours
    Half-Life from Model Lake :      267.2  hours   (11.13 days)

 Removal In Wastewater Treatment:
    Total removal:               4.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  percent
    Total to Air:                2.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.737           5.22         1000       
   Water     29.4            360          1000       
   Soil      69.8            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 387 hr




                    

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