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ChemSpider 2D Image | 2,2,4-Trimethyl-1,6-hexanediamine | C9H22N2

2,2,4-Trimethyl-1,6-hexanediamine

  • Molecular FormulaC9H22N2
  • Average mass158.284 Da
  • Monoisotopic mass158.178299 Da
  • ChemSpider ID83906

More details:

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

2,2,4-Trimethyl-1,6-hexanediamine [ACD/IUPAC Name]
1,6-Hexanediamine, 2,2,4-trimethyl- [ACD/Index Name]
2,2,4-Trimethyl-1,6-hexandiamin [German] [ACD/IUPAC Name]
2,2,4-Triméthyl-1,6-hexanediamine [French] [ACD/IUPAC Name]
2,2,4-Trimethylhexane-1,6-diamine
221-792-6 [EINECS]
3236-53-1 [RN]
PN9C5291DR
UNII:PN9C5291DR
1,6-Hexanediamine, 2,2,4- (or 2,4,4)-trimethyl-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 224.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 103.4±20.4 °C
Index of Refraction: 1.461
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 184.9±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.106  (Modified Grain method)
    Subcooled liquid VP: 0.127 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.851e+004
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4525e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-009  atm-m3/mole
   Group Method:   2.87E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.744E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -6.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7959
   Biowin2 (Non-Linear Model)     :   0.7786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5236
   Biowin6 (MITI Non-Linear Model):   0.3688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5558
 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):  16.9 Pa (0.127 mm Hg)
  Log Koa (Koawin est  ): 8.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-007 
       Octanol/air (Koa) model:  3.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-006 
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  0.00272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.6310 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1101
      Log Koc:  3.042 

 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 = 0.559 (BCF = 3.62)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.567E+005  hours   (1.069E+004 days)
    Half-Life from Model Lake :   2.8E+006  hours   (1.167E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0278          3.69         1000       
   Water     31.2            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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