ChemSpider 2D Image | 2,2-Dimethoxyethanamine | C4H11NO2

2,2-Dimethoxyethanamine

  • Molecular FormulaC4H11NO2
  • Average mass105.136 Da
  • Monoisotopic mass105.078979 Da
  • ChemSpider ID80987

More details:






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

2,2-Dimethoxyethanamin [German] [ACD/IUPAC Name]
2,2-Dimethoxyethanamine [ACD/IUPAC Name]
2,2-Diméthoxyéthanamine [French] [ACD/IUPAC Name]
2,2-Dimethoxyethylamine
Acetaldehyde, amino-, dimethyl acetal
Acetaldehyde, amino-, dimethyl acetal (8CI)
Ethanamine, 2,2-dimethoxy- [ACD/Index Name]
[22483-09-6]
2, 2-Dimethoxyethanamine
2,2-dimethoxyethan-1-amine
More...

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

121967_ALDRICH [DBID]
NSC 73701 [DBID]
NSC73701 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 133.0±20.0 °C at 760 mmHg
Vapour Pressure: 8.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 53.3±0.0 °C
Index of Refraction: 1.410
Molar Refractivity: 27.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -1.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.91
Polar Surface Area: 44 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 111.3±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) =  -1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.8  (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: -1.25 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-009  atm-m3/mole
   Group Method:   1.12E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.909E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.25  (KowWin est)
  Log Kaw used:  -6.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1566
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9739  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4351
   Biowin6 (MITI Non-Linear Model):   0.3453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1999
 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):  1.72E+003 Pa (12.9 mm Hg)
  Log Koa (Koawin est  ): 5.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-009 
       Octanol/air (Koa) model:  4.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-008 
       Mackay model           :  1.4E-007 
       Octanol/air (Koa) model:  3.91E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0767 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.688E+004  hours   (3620 days)
    Half-Life from Model Lake : 9.479E+005  hours   (3.949E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.136           6.1          1000       
   Water     40.4            360          1000       
   Soil      59.4            720          1000       
   Sediment  0.074           3.24e+003    0          
     Persistence Time: 520 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form