ChemSpider 2D Image | N-Hydroxy-N-methylethanamine | C3H9NO

N-Hydroxy-N-methylethanamine

  • Molecular FormulaC3H9NO
  • Average mass75.110 Da
  • Monoisotopic mass75.068413 Da
  • ChemSpider ID263745

More details:






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

Ethanamine, N-hydroxy-N-methyl- [ACD/Index Name]
N-Hydroxy-N-methylethanamin [German] [ACD/IUPAC Name]
N-Hydroxy-N-methylethanamine [ACD/IUPAC Name]
N-Hydroxy-N-méthyléthanamine [French] [ACD/IUPAC Name]
N-Methyl-N-hydroxyethylamine
13429-36-2 [RN]
ETHANAMINE,N-HYDROXY-N-METHYL- (9CI)
MFCD32739352
N-ETHYL-N-METHYLHYDROXYLAMINE

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

NSC174263 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 92.1±9.0 °C at 760 mmHg
Vapour Pressure: 38.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.6±6.0 kJ/mol
Flash Point: 26.1±17.4 °C
Index of Refraction: 1.426
Molar Refractivity: 21.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.94
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.64
Polar Surface Area: 23 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 82.8±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0732  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.501e+005
       log Kow used: -0.06 (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 :   4.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.820E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -5.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7118
   Biowin2 (Non-Linear Model)     :   0.8746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0332  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5389
   Biowin6 (MITI Non-Linear Model):   0.6954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  8.76 Pa (0.0657 mm Hg)
  Log Koa (Koawin est  ): 5.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E-007 
       Octanol/air (Koa) model:  1.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-005 
       Mackay model           :  2.74E-005 
       Octanol/air (Koa) model:  9.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.1183 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.99E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.21
      Log Koc:  1.582 

 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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.148E+004  hours   (478.4 days)
    Half-Life from Model Lake : 1.253E+005  hours   (5222 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       0.324           3.37         1000       
   Water     44.7            360          1000       
   Soil      54.8            720          1000       
   Sediment  0.0825          3.24e+003    0          
     Persistence Time: 394 hr




                    

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