ChemSpider 2D Image | MFCD00192242 | C7H19N3

MFCD00192242

  • Molecular FormulaC7H19N3
  • Average mass145.246 Da
  • Monoisotopic mass145.157898 Da
  • ChemSpider ID2691610

More details:

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

1,2-Ethanediamine, N1-(2-aminoethyl)-N2-(1-methylethyl)- [ACD/Index Name]
207399-20-0 [RN]
MFCD00192242
N-(2-Aminoethyl)-N'-isopropyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-(2-Aminoethyl)-N'-isopropyl-1,2-ethanediamine [ACD/IUPAC Name]
N-(2-Aminoéthyl)-N'-isopropyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
N1-(2-Aminoethyl)-N2-(1-methylethyl)-1,2-ethanediamine
N1-Isopropyldiethylenetriamine
{2-[(2-AMINOETHYL)AMINO]ETHYL}(ISOPROPYL)AMINE
{2-[(2-aminoethyl)amino]ethyl}(methylethyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

422355_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 221.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 99.2±22.0 °C
Index of Refraction: 1.457
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.58
ACD/LogD (pH 5.5): -4.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 165.8±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) =  -0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0984  (Modified Grain method)
    Subcooled liquid VP: 0.117 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):  1e+006
       log Kow used: -0.76 (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 :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.881E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.76  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1399
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7680  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5277
   Biowin6 (MITI Non-Linear Model):   0.2965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1469
 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):  15.6 Pa (0.117 mm Hg)
  Log Koa (Koawin est  ): 9.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-007 
       Octanol/air (Koa) model:  0.000869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-006 
       Mackay model           :  1.54E-005 
       Octanol/air (Koa) model:  0.065 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.1127 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  345.8
      Log Koc:  2.539 

 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: -0.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.88E+008  hours   (2.45E+007 days)
    Half-Life from Model Lake : 6.415E+009  hours   (2.673E+008 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       2.82e-005       1.23         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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