ChemSpider 2D Image | TMPDA | C7H18N2

TMPDA

  • Molecular FormulaC7H18N2
  • Average mass130.231 Da
  • Monoisotopic mass130.147003 Da
  • ChemSpider ID7793

More details:






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

1,3-Bis(dimethylamino)propane
1,3-Propanediamine, N1,N1,N3,N3-tetramethyl- [ACD/Index Name]
110-95-2 [RN]
203-818-8 [EINECS]
73B9I6HN5R
bis[(dimethylamino)methyl]methane
MFCD00008337 [MDL number]
N,N,N',N'-Tetramethyl-1,3-diaminopropane
N,N,N',N'-Tetramethyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N,N,N',N'-Tetramethyl-1,3-propanediamine [ACD/IUPAC Name]
More...

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

UNII-7D0T53S99V [DBID]
549983_ALDRICH [DBID]
AI3-26634 [DBID]
BRN 1734176 [DBID]
Jsp000830 [DBID]
PubChem Substance ID 24879082 [DBID]
UNII:73B9I6HN5R [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: 143.3±8.0 °C at 760 mmHg
Vapour Pressure: 5.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 31.7±0.0 °C
Index of Refraction: 1.442
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -3.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 6 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 158.6±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  144 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.982e+005
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-008  atm-m3/mole
   Group Method:   7.92E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.515E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -5.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2750
   Biowin2 (Non-Linear Model)     :   0.0360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0838  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3049
   Biowin6 (MITI Non-Linear Model):   0.1755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5539
 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):  647 Pa (4.85 mm Hg)
  Log Koa (Koawin est  ): 6.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-009 
       Octanol/air (Koa) model:  3.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-007 
       Mackay model           :  3.71E-007 
       Octanol/air (Koa) model:  2.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.8403 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.69E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.1
      Log Koc:  2.072 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8438  hours   (351.6 days)
    Half-Life from Model Lake : 9.214E+004  hours   (3839 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.128           1.61         1000       
   Water     52.8            900          1000       
   Soil      47              1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 595 hr




                    

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