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Search term: C3H9NO (Found by synonym)

ChemSpider 2D Image | KR8750000 | C3H9NO

KR8750000

  • Molecular FormulaC3H9NO
  • Average mass75.110 Da
  • Monoisotopic mass75.068413 Da
  • ChemSpider ID7727

More details:






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

109-85-3 [RN]
203-712-1 [EINECS]
2-Aminoethyl methyl ether
2-Methoxyethanamin [German] [ACD/IUPAC Name]
2-Methoxyethanamine [ACD/IUPAC Name]
2-Méthoxyéthanamine [French] [ACD/IUPAC Name]
2-Methoxyethylamine
Ethanamine, 2-methoxy- [ACD/Index Name]
KR8750000
(2-methoxyethyl)amine
More...

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

743U9W3NIL [DBID]
MFCD00008180 [DBID]
143693_ALDRICH [DBID]
241067_ALDRICH [DBID]
64740_FLUKA [DBID]
AI3-24230 [DBID]
AI3-52472 [DBID]
BRN 0741854 [DBID]
UNII:743U9W3NIL [DBID]
UNII-743U9W3NIL [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 95.0±0.0 °C at 760 mmHg
Vapour Pressure: 46.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.5±3.0 kJ/mol
Flash Point: 9.4±0.0 °C
Index of Refraction: 1.397
Molar Refractivity: 21.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -3.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 35 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 88.1±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  88.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  46.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  95 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.91 (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 :   1.18E-007  atm-m3/mole
   Group Method:   1.38E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.586E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -5.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5183
   Biowin2 (Non-Linear Model)     :   0.4068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0490  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7729  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6227
   Biowin6 (MITI Non-Linear Model):   0.6993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7285
 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):  5.91E+003 Pa (44.3 mm Hg)
  Log Koa (Koawin est  ): 4.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-010 
       Octanol/air (Koa) model:  6.27E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-008 
       Mackay model           :  4.06E-008 
       Octanol/air (Koa) model:  5.01E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2391 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.95E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.302
      Log Koc:  0.519 

 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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.677E+004  hours   (1532 days)
    Half-Life from Model Lake : 4.012E+005  hours   (1.672E+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       0.209           4.33         1000       
   Water     42.1            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.077           3.24e+003    0          
     Persistence Time: 467 hr




                    

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