ChemSpider 2D Image | N,N'-Dimethyl-1,3-propanediamine | C5H14N2

N,N'-Dimethyl-1,3-propanediamine

  • Molecular FormulaC5H14N2
  • Average mass102.178 Da
  • Monoisotopic mass102.115700 Da
  • ChemSpider ID60336

More details:






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

N,N'-Dimethyl-1,3-propanediamine [ACD/IUPAC Name]
1,3-Bis(methylamino)propane
1,3-Propanediamine, N,N'-dimethyl-
1,3-Propanediamine, N1,N3-dimethyl- [ACD/Index Name]
111-33-1 [RN]
203-859-1 [EINECS]
MFCD00008292 [MDL number]
N,N?-Dimethyl-1,3-propanediamine
N,N'-Dimethyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N,N'-Diméthyl-1,3-propanediamine [French] [ACD/IUPAC Name]
More...

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

308110_ALDRICH [DBID]
TL8000338 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 145.0±0.0 °C at 760 mmHg
Vapour Pressure: 5.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.2±3.0 kJ/mol
Flash Point: 20.6±0.0 °C
Index of Refraction: 1.418
Molar Refractivity: 32.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -4.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 128.7±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.20 (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 :   6.62E-009  atm-m3/mole
   Group Method:   1.58E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.882E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -6.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0066
   Biowin2 (Non-Linear Model)     :   0.9776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0222  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7869  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6238
   Biowin6 (MITI Non-Linear Model):   0.5828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1095
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  903 Pa (6.77 mm Hg)
  Log Koa (Koawin est  ): 6.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E-009 
       Octanol/air (Koa) model:  5.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-007 
       Mackay model           :  2.66E-007 
       Octanol/air (Koa) model:  4.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.3107 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.93E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.53
      Log Koc:  1.942 

 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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.746E+005  hours   (1.561E+004 days)
    Half-Life from Model Lake : 4.086E+006  hours   (1.703E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.0319          1.7          1000       
   Water     39.8            360          1000       
   Soil      60.1            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 533 hr




                    

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