ChemSpider 2D Image | ER9543533 | C5H9N

ER9543533

  • Molecular FormulaC5H9N
  • Average mass83.132 Da
  • Monoisotopic mass83.073502 Da
  • ChemSpider ID68796

More details:

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

1,1-Dimethylpropargylamine
221-029-7 [EINECS]
2978-58-7 [RN]
2-Methyl-3-butin-2-amin [German] [ACD/IUPAC Name]
2-Methyl-3-butyn-2-amine [ACD/IUPAC Name]
2-Méthyl-3-butyn-2-amine [French] [ACD/IUPAC Name]
2-methylbut-3-yn-2-amine
3-Amino-3-methyl-1-butyne
3-Butyn-2-amine, 2-methyl- [ACD/Index Name]
ER9543533
More...

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

MFCD00008052 [DBID]
ZERO/000567 [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: 79.5±0.0 °C at 760 mmHg
Vapour Pressure: 88.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.0±3.0 kJ/mol
Flash Point: 2.2±0.0 °C
Index of Refraction: 1.451
Molar Refractivity: 26.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): -2.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.30
Polar Surface Area: 26 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 98.6±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  96.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  89  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  18 deg C
    BP  (exp database):  79.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.496e+005
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2328e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -3.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.7712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8278  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5665
   Biowin6 (MITI Non-Linear Model):   0.5693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5200
 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):  1.15E+004 Pa (86.2 mm Hg)
  Log Koa (Koawin est  ): 4.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E-010 
       Octanol/air (Koa) model:  5.69E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.43E-009 
       Mackay model           :  2.09E-008 
       Octanol/air (Koa) model:  4.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3346 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.530 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): 1.52E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.59
      Log Koc:  1.861 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      184.4  hours   (7.682 days)
    Half-Life from Model Lake :       2088  hours   (86.99 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            9.05         1000       
   Water     46.8            360          1000       
   Soil      51.8            720          1000       
   Sediment  0.0879          3.24e+003    0          
     Persistence Time: 340 hr

Click to predict properties on the Chemicalize site


Advertisement