ChemSpider 2D Image | DMAA | C5H11N

DMAA

  • Molecular FormulaC5H11N
  • Average mass85.147 Da
  • Monoisotopic mass85.089149 Da
  • ChemSpider ID21106097

More details:






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

2155-94-4 [RN]
218-458-7 [EINECS]
2-Propen-1-amine, N,N-dimethyl- [ACD/Index Name]
3-Dimethylamino-1-propene
Allylamine, N,N-dimethyl-
allyldimethyl amine
Allyldimethylamine
Dimethylallylamine
DMAA
MFCD00038234 [MDL number]
More...

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

05937_FLUKA [DBID]
AI3-22656 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 63.5±0.0 °C at 760 mmHg
Vapour Pressure: 170.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.6±3.0 kJ/mol
Flash Point: -24.3±15.6 °C
Index of Refraction: 1.419
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): -1.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.99
Polar Surface Area: 3 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 22.1±3.0 dyne/cm
Molar Volume: 113.4±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  68.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -84.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  137  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.286e+005
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3203e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.715E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -2.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5017
   Biowin2 (Non-Linear Model)     :   0.3957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7562  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4428
   Biowin6 (MITI Non-Linear Model):   0.4456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5925
 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):  1.79E+004 Pa (134 mm Hg)
  Log Koa (Koawin est  ): 3.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-010 
       Octanol/air (Koa) model:  9.48E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-009 
       Mackay model           :  1.34E-008 
       Octanol/air (Koa) model:  7.59E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.5158 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 9.75E-009 (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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       12.2  hours
    Half-Life from Model Lake :      210.4  hours   (8.768 days)

 Removal In Wastewater Treatment:
    Total removal:               4.35  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                2.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.543           2.24         1000       
   Water     46.7            360          1000       
   Soil      52.7            720          1000       
   Sediment  0.0915          3.24e+003    0          
     Persistence Time: 277 hr




                    

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