ChemSpider 2D Image | 9TZH4WY30J | CH5NO

9TZH4WY30J

  • Molecular FormulaCH5NO
  • Average mass47.056 Da
  • Monoisotopic mass47.037113 Da
  • ChemSpider ID3970

More details:






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

(Aminooxy)methan [German] [ACD/IUPAC Name]
(Aminooxy)methane [ACD/IUPAC Name]
(Aminooxy)méthane [French] [ACD/IUPAC Name]
200-660-1 [EINECS]
67-62-9 [RN]
9TZH4WY30J
Hydroxylamine, O-methyl- [ACD/Index Name]
methoxyamine
O-METHYLHYDROXYLAMINE
4-01-00-01252 (Beilstein Handbook Reference) [Beilstein]
More...

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

BRN 1098249 [DBID]
DivK1c_000600 [DBID]
DivK1c_006840 [DBID]
HSDB 2883 [DBID]
KBio1_000600 [DBID]
KBio1_001784 [DBID]
KBio2_002130 [DBID]
KBio2_004698 [DBID]
KBio2_007266 [DBID]
KBio3_001630 [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 49.5±9.0 °C at 760 mmHg
Vapour Pressure: 297.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.3±3.0 kJ/mol
Flash Point: -5.8±12.4 °C
Index of Refraction: 1.354
Molar Refractivity: 12.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.42
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.20
Polar Surface Area: 35 Å2
Polarizability: 4.7±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 55.1±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  37.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -79.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  299  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  49.5 deg C
    VP  (exp database):  2.91E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.954e+005
       log Kow used: -0.40 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.268E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -4.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7251
   Biowin2 (Non-Linear Model)     :   0.9122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0952  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7798  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5726
   Biowin6 (MITI Non-Linear Model):   0.7661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  3.88E+004 Pa (291 mm Hg)
  Log Koa (Koawin est  ): 3.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-011 
       Octanol/air (Koa) model:  1.08E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.79E-009 
       Mackay model           :  6.19E-009 
       Octanol/air (Koa) model:  8.65E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0245 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.49E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      182.4  hours   (7.602 days)
    Half-Life from Model Lake :       2048  hours   (85.32 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.59            12.2         1000       
   Water     47.7            360          1000       
   Soil      50.6            720          1000       
   Sediment  0.0876          3.24e+003    0          
     Persistence Time: 340 hr




                    

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