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Search term: 111-18-2 (Found by approved synonym)

ChemSpider 2D Image | N,N,N',N'-Tetramethyl-1,6-hexanediamine | C10H24N2

N,N,N',N'-Tetramethyl-1,6-hexanediamine

  • Molecular FormulaC10H24N2
  • Average mass172.311 Da
  • Monoisotopic mass172.193954 Da
  • ChemSpider ID7806

More details:






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

N,N,N',N'-Tetramethyl-1,6-hexanediamine [ACD/IUPAC Name]
1,6-Hexanediamine, N1,N1,N6,N6-tetramethyl- [ACD/Index Name]
111-18-2 [RN]
203-842-9 [EINECS]
4-04-00-01322 [Beilstein]
7D0T53S99V
MFCD00008339 [MDL number]
MO1370000
N,N,N',N`-Tetramethylhexanediamine
N,N,N',N'-Tetramethyl-1,6-hexandiamin [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

105139_ALDRICH [DBID]
AI3-26634 [DBID]
AI3-61433 [DBID]
BRN 1738567 [DBID]
Jsp000845 [DBID]
NCGC00090921-01 [DBID]
NSC 148309 [DBID]
NSC26179 [DBID]
PubChem Substance ID 24846690 [DBID]
U 1000 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 209.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 73.9±0.0 °C
Index of Refraction: 1.449
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): -2.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 6 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 208.1±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.224  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  209.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.157e+004
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-008  atm-m3/mole
   Group Method:   2.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.355E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -5.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2550
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3088  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0231  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3280
   Biowin6 (MITI Non-Linear Model):   0.1864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4760
 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):  27.5 Pa (0.206 mm Hg)
  Log Koa (Koawin est  ): 7.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-007 
       Octanol/air (Koa) model:  4.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.95E-006 
       Mackay model           :  8.74E-006 
       Octanol/air (Koa) model:  0.000322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.0795 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.34E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  740.8
      Log Koc:  2.870 

 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 = 0.609 (BCF = 4.066)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3448  hours   (143.7 days)
    Half-Life from Model Lake : 3.772E+004  hours   (1572 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.106           1.56         1000       
   Water     37.2            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 725 hr




                    

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