ChemSpider 2D Image | 1-DIMETHYLAMINO-2-PROPYNE | C5H9N

1-DIMETHYLAMINO-2-PROPYNE

  • Molecular FormulaC5H9N
  • Average mass83.132 Da
  • Monoisotopic mass83.073502 Da
  • ChemSpider ID73668

More details:

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

1-DIMETHYLAMINO-2-PROPYNE
230-620-9 [EINECS]
2-Propyn-1-amine, N,N-dimethyl- [ACD/Index Name]
3-dimethylamino-1-propyne
7223-38-3 [RN]
N,N-Dimethyl-2-propin-1-amin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-propyn-1-amine [ACD/IUPAC Name]
N,N-Diméthyl-2-propyn-1-amine [French] [ACD/IUPAC Name]
N,N-Dimethyl-2-propynylamine
N,N-dimethylprop-2-yn-1-amine
More...

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

MFCD00008575 [DBID]
143065_ALDRICH [DBID]
39330_FLUKA [DBID]
NSC21197 [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: 81.7±13.0 °C at 760 mmHg
Vapour Pressure: 81.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.2±3.0 kJ/mol
Flash Point: -7.8±0.0 °C
Index of Refraction: 1.437
Molar Refractivity: 26.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.21
Polar Surface Area: 3 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 102.1±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  79.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  88.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.049e+005
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4429e+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 :   7.97E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -3.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5027
   Biowin2 (Non-Linear Model)     :   0.4026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4302
   Biowin6 (MITI Non-Linear Model):   0.4389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3719
 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):  1.15E+004 Pa (85.9 mm Hg)
  Log Koa (Koawin est  ): 3.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-010 
       Octanol/air (Koa) model:  1.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.46E-009 
       Mackay model           :  2.1E-008 
       Octanol/air (Koa) model:  1.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.2158 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.524 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    :  52.95
      Log Koc:  1.724 

 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:  7.97E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      67.91  hours   (2.83 days)
    Half-Life from Model Lake :      817.3  hours   (34.05 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.505           3.05         1000       
   Water     47.9            360          1000       
   Soil      51.5            720          1000       
   Sediment  0.0891          3.24e+003    0          
     Persistence Time: 323 hr

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