ChemSpider 2D Image | N-ISOPROPYL-1,3-PROPANEDIAMINE | C6H16N2

N-ISOPROPYL-1,3-PROPANEDIAMINE

  • Molecular FormulaC6H16N2
  • Average mass116.205 Da
  • Monoisotopic mass116.131348 Da
  • ChemSpider ID69339

More details:

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

(3-AMINOPROPYL)(ISOPROPYL)AMINE
(3-AMINOPROPYL)(PROPAN-2-YL)AMINE
1,3-Propanediamine, N- (1-methylethyl)-
1,3-Propanediamine, N-(1-methylethyl)-
1,3-Propanediamine, N1-(1-methylethyl)- [ACD/Index Name]
1,3-Propanediamine, N-isopropyl-
222-127-2 [EINECS]
3360-16-5 [RN]
N-(propan-2-yl)propane-1,3-diamine
N1-(1-Methylethyl)-1,3-propanediamine
More...

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

MFCD00008208 [DBID]
305545_ALDRICH [DBID]
AI3-24347 [DBID]
e2 [DBID]
NSC 847 [DBID]
NSC847 [DBID]
UN2811 [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: 157.8±8.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.4±3.0 kJ/mol
Flash Point: 53.9±0.0 °C
Index of Refraction: 1.439
Molar Refractivity: 36.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): -3.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 38 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 140.4±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.487e+005
       log Kow used: 0.25 (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 :   5.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.186E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -6.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9999
   Biowin2 (Non-Linear Model)     :   0.9728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9912  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7666  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5314
   Biowin6 (MITI Non-Linear Model):   0.4574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9436
 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):  267 Pa (2 mm Hg)
  Log Koa (Koawin est  ): 6.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-008 
       Octanol/air (Koa) model:  2.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-007 
       Mackay model           :  9E-007 
       Octanol/air (Koa) model:  0.000161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.1577 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  180.1
      Log Koc:  2.256 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.186E+005  hours   (4943 days)
    Half-Life from Model Lake : 1.294E+006  hours   (5.393E+004 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       0.0857          2.05         1000       
   Water     40.7            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0757          3.24e+003    0          
     Persistence Time: 486 hr

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