ChemSpider 2D Image | 3-Methyl-1-pentyn-3-amine | C6H11N

3-Methyl-1-pentyn-3-amine

  • Molecular FormulaC6H11N
  • Average mass97.158 Da
  • Monoisotopic mass97.089149 Da
  • ChemSpider ID216903

More details:

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

1-Ethyl-1-methyl-prop-2-ynylamine
1-Pentyn-3-amine, 3-methyl- [ACD/Index Name]
3-Methyl-1-pentin-3-amin [German] [ACD/IUPAC Name]
3-Methyl-1-pentyn-3-amine [ACD/IUPAC Name]
3-Méthyl-1-pentyn-3-amine [French] [ACD/IUPAC Name]
108575-32-2 [RN]
18369-96-5 [RN]
1-Ethyl-1-methyl-2-propynylamine
1-Ethyl-1-methyl-prop-2-enylamine
1-Pentyn-3-amine,3-methyl-
More...

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

NSC63048 [DBID]
ZERO/001783 [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: 124.0±13.0 °C at 760 mmHg
Vapour Pressure: 13.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.2±3.0 kJ/mol
Flash Point: 23.7±15.1 °C
Index of Refraction: 1.454
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -2.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.95
Polar Surface Area: 26 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 115.1±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  119.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.933e+005
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -3.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6712
   Biowin2 (Non-Linear Model)     :   0.7341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7968  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5742
   Biowin6 (MITI Non-Linear Model):   0.5753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5460
 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):  1.95E+003 Pa (14.6 mm Hg)
  Log Koa (Koawin est  ): 4.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-009 
       Octanol/air (Koa) model:  1.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-008 
       Mackay model           :  1.23E-007 
       Octanol/air (Koa) model:  1.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4834 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.353 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.95E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.2
      Log Koc:  2.159 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      150.1  hours   (6.255 days)
    Half-Life from Model Lake :       1720  hours   (71.68 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            8.7          1000       
   Water     44.5            360          1000       
   Soil      54.2            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 347 hr

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