ChemSpider 2D Image | N,6-Dimethyl-2-heptanamine | C9H21N

N,6-Dimethyl-2-heptanamine

  • Molecular FormulaC9H21N
  • Average mass143.270 Da
  • Monoisotopic mass143.167404 Da
  • ChemSpider ID9986

More details:

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

2-Heptanamine, N,6-dimethyl- [ACD/Index Name]
503-00-4 [RN]
N,6-Dimethyl-2-heptanamin [German] [ACD/IUPAC Name]
N,6-Dimethyl-2-heptanamine [ACD/IUPAC Name]
N,6-Diméthyl-2-heptanamine [French] [ACD/IUPAC Name]
n,6-dimethylheptan-2-amine
1,5-DIMETHYLHEXYL(METHYL)AMINE
207-958-0 [EINECS]
Hexylamine, N,1,5-trimethyl-
Hydro-octinum
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1733512 [DBID]
NSC 27123 [DBID]
NSC27123 [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: 164.0±8.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 35.9±9.3 °C
Index of Refraction: 1.420
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.09
Polar Surface Area: 12 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 24.0±3.0 dyne/cm
Molar Volume: 186.7±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1796
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3871.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.991E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -2.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8332
   Biowin2 (Non-Linear Model)     :   0.8893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9070  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3677
   Biowin6 (MITI Non-Linear Model):   0.3255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4414
 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):  347 Pa (2.6 mm Hg)
  Log Koa (Koawin est  ): 5.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-009 
       Octanol/air (Koa) model:  6.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.13E-007 
       Mackay model           :  6.92E-007 
       Octanol/air (Koa) model:  5.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5836 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.02E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  716.1
      Log Koc:  2.855 

 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 = 1.701 (BCF = 50.23)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000121 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.013  hours
    Half-Life from Model Lake :      176.9  hours   (7.37 days)

 Removal In Wastewater Treatment:
    Total removal:              12.09  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.51  percent
    Total to Air:                5.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.382           2.74         1000       
   Water     21.5            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.452           3.24e+003    0          
     Persistence Time: 420 hr

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