ChemSpider 2D Image | N,N'-Diisopropyl-1,3-propanediamine | C9H22N2

N,N'-Diisopropyl-1,3-propanediamine

  • Molecular FormulaC9H22N2
  • Average mass158.284 Da
  • Monoisotopic mass158.178299 Da
  • ChemSpider ID127045

More details:

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

1,3-Propanediamine, N1,N3-bis(1-methylethyl)- [ACD/Index Name]
63737-71-3 [RN]
MFCD00026357 [MDL number]
N,N'-Diisopropyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N,N'-Diisopropyl-1,3-propanediamine [ACD/IUPAC Name]
N,N'-Diisopropyl-1,3-propanediamine [French] [ACD/IUPAC Name]
N,N'-Diisopropylpropane-1,3-diamine
N,N'-Diisopropyl-trimethylenediamine
1,3-propanediamine, N,N'-bis(1-methylethyl)
1,3-propanediamine, N,N'-bis(1-methylethyl)-
More...

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

332542_ALDRICH [DBID]
AIDS060589 [DBID]
AIDS-060589 [DBID]
AIDS060738 [DBID]
AIDS-060738 [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: 186.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 63.9±0.0 °C
Index of Refraction: 1.433
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): -2.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 195.5±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.431  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.924e+004
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8465e+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 :   2.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.070E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -6.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9798
   Biowin2 (Non-Linear Model)     :   0.9517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8983  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3564
   Biowin6 (MITI Non-Linear Model):   0.1906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6186
 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):  52.4 Pa (0.393 mm Hg)
  Log Koa (Koawin est  ): 7.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73E-008 
       Octanol/air (Koa) model:  1.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.07E-006 
       Mackay model           :  4.58E-006 
       Octanol/air (Koa) model:  0.000972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.5342 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.32E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  711.6
      Log Koc:  2.852 

 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 = 0.549 (BCF = 3.539)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.576E+004  hours   (1490 days)
    Half-Life from Model Lake : 3.902E+005  hours   (1.626E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  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       0.12            1.38         1000       
   Water     34              360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0865          3.24e+003    0          
     Persistence Time: 446 hr

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