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ChemSpider 2D Image | Hydroxylamine | H3NO

Hydroxylamine

  • Molecular FormulaH3NO
  • Average mass33.030 Da
  • Monoisotopic mass33.021465 Da
  • ChemSpider ID766

More details:






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

7803-49-8 [RN]
hydroxyl amine
Hydroxylamin [German] [ACD/IUPAC Name]
Hydroxylamine [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Hydroxylamine [French] [ACD/Index Name] [ACD/IUPAC Name]
(Hydroxyamino)methanol
13408-29-2 [RN]
232-259-2 [EINECS]
82672-09-1 [RN]
aminoxyl
More...

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

438227_ALDRICH [DBID]
467804_ALDRICH [DBID]
55458_FLUKA [DBID]
AIDS088783 [DBID]
AIDS-088783 [DBID]
C00192 [DBID]
CHEBI:15429 [DBID]
CHEMBL542448 [DBID]
HSDB 579 [DBID]
Lopac0_000637 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 56.5±9.0 °C at 760 mmHg
Vapour Pressure: 179.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.9±6.0 kJ/mol
Flash Point:
Index of Refraction: 1.395
Molar Refractivity: 7.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.81
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 46 Å2
Polarizability: 2.8±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 29.7±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) =  -1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-011  (Modified Grain method)
    MP  (exp database):  33 deg C
    BP  (exp database):  77 @ 60 mm Hg deg C
    VP  (exp database):  5.30E+01 mm Hg at 32 deg C
    Subcooled liquid VP: 4.41E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.23 (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 :   6.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.625E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.23  (KowWin est)
  Log Kaw used:  -6.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7318
   Biowin2 (Non-Linear Model)     :   0.9269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1262  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6139
   Biowin6 (MITI Non-Linear Model):   0.8281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  5.88E-009 Pa (4.41E-011 mm Hg)
  Log Koa (Koawin est  ): 5.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  510 
       Octanol/air (Koa) model:  5.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  4.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0000 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 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: -1.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.87E+004  hours   (2029 days)
    Half-Life from Model Lake : 5.313E+005  hours   (2.214E+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       0.816           12.2         1000       
   Water     43.5            360          1000       
   Soil      55.6            720          1000       
   Sediment  0.0795          3.24e+003    0          
     Persistence Time: 425 hr




                    

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