ChemSpider 2D Image | 4-Amino-4-methyl-2-pentynal | C6H9NO

4-Amino-4-methyl-2-pentynal

  • Molecular FormulaC6H9NO
  • Average mass111.142 Da
  • Monoisotopic mass111.068413 Da
  • ChemSpider ID114591

More details:

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

2-Pentynal, 4-amino-4-methyl- [ACD/Index Name]
4-Amino-4-methyl-2-pentinal [German] [ACD/IUPAC Name]
4-Amino-4-methyl-2-pentynal [ACD/IUPAC Name]
4-Amino-4-méthyl-2-pentynal [French] [ACD/IUPAC Name]
4-Amino-4-methylpent-2-ynal
121188-32-7 [RN]
4-amino-4-methyl-2-pentyne-1-al
AMPAL
MFCD19212307

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 190.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 69.0±22.6 °C
Index of Refraction: 1.475
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): -2.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.10
Polar Surface Area: 43 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 111.9±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) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.803  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.50 (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:
       Aldehydes
       Propargyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.174E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -7.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9492
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7882  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7739  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8946
   Biowin6 (MITI Non-Linear Model):   0.9015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6426
 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):  97.3 Pa (0.73 mm Hg)
  Log Koa (Koawin est  ): 6.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E-008 
       Octanol/air (Koa) model:  8.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-006 
       Mackay model           :  2.47E-006 
       Octanol/air (Koa) model:  6.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3926 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.708 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000480 E-17 cm3/molecule-sec
      Half-Life =  2387.497 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.79E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.58
      Log Koc:  1.193 

 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: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.707E+005  hours   (1.128E+004 days)
    Half-Life from Model Lake : 2.953E+006  hours   (1.231E+005 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       0.0499          5.42         1000       
   Water     39.4            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 554 hr

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