ChemSpider 2D Image | 15N Hydroxyurea | CH4N15NO2

15N Hydroxyurea

  • Molecular FormulaCH4N15NO2
  • Average mass77.048 Da
  • Monoisotopic mass77.024315 Da
  • ChemSpider ID9643872

  • Non-standard isotope - Non-standard isotope

More details:

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

15N Hydroxyurea
1-Hydroxy(N-15N)harnstoff [German] [ACD/IUPAC Name]
1-Hydroxy(N-15N)urea [ACD/IUPAC Name]
1-Hydroxy(N-15N)urée [French] [ACD/IUPAC Name]
214331-53-0 [RN]
Urea-N-15N, N-hydroxy- [ACD/Index Name]
Hydroxy Urea-15N
HYDROXYLAMINE-15N
Hydroxyurea [USP] [Wiki]
Hydroxyurea-15N

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.501
    Molar Refractivity: 15.4±0.3 cm3
    #H bond acceptors:
    #H bond donors:
    #Freely Rotating Bonds:
    #Rule of 5 Violations:
    ACD/LogP:
    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:
    Polarizability: 6.1±0.5 10-24cm3
    Surface Tension: 69.7±3.0 dyne/cm
    Molar Volume: 52.2±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) =  -1.68
    Log Kow (Exper. database match) =  -1.80
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000295  (Modified Grain method)
    MP  (exp database):  141 deg C
    Subcooled liquid VP: 0.00439 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):  2.242e+005
       log Kow used: -1.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.317E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.80  (exp database)
  Log Kaw used:  -8.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7113
   Biowin2 (Non-Linear Model)     :   0.8731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0311  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4859
   Biowin6 (MITI Non-Linear Model):   0.5818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  0.585 Pa (0.00439 mm Hg)
  Log Koa (Koawin est  ): 6.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E-006 
       Octanol/air (Koa) model:  1.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000185 
       Mackay model           :  0.00041 
       Octanol/air (Koa) model:  0.00014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0000 E-12 cm3/molecule-sec
      Half-Life =     5.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.098
      Log Koc:  0.908 

 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: -1.80 (expkow database)

 Volatilization from Water:
    Henry LC:  5.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.421E+006  hours   (3.925E+005 days)
    Half-Life from Model Lake : 1.028E+008  hours   (4.282E+006 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       0.00128         128          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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