ChemSpider 2D Image | (2Z)-N-Hydroxy-3-nitroso-2-buten-2-amine | C4H8N2O2

(2Z)-N-Hydroxy-3-nitroso-2-buten-2-amine

  • Molecular FormulaC4H8N2O2
  • Average mass116.118 Da
  • Monoisotopic mass116.058578 Da
  • ChemSpider ID4481324

  • Double-bond stereo - Double-bond stereo

More details:

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

N-[(Z)-1-methyl-2-nitroso-prop-1-enyl]hydroxylamine [REDIRECT]
(2Z)-N-Hydroxy-3-nitroso-2-buten-2-amin [German] [ACD/IUPAC Name]
(2Z)-N-Hydroxy-3-nitroso-2-buten-2-amine [ACD/IUPAC Name]
(2Z)-N-Hydroxy-3-nitroso-2-butén-2-amine [French] [ACD/IUPAC Name]
2-Buten-2-amine, N-hydroxy-3-nitroso-, (2Z)- [ACD/Index Name]
3-01-00-03105 [Beilstein]
30866-95-6 [RN]
60908-54-5 [RN]
N-[(E)-3-nitrosobut-2-en-2-yl]hydroxylamine

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

AI3-14925 [DBID]
BRN 0506731 [DBID]
NSC 9 [DBID]
NSC9 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 192.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.8±6.0 kJ/mol
Flash Point: 69.9±30.1 °C
Index of Refraction: 1.487
Molar Refractivity: 28.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.44
ACD/KOC (pH 5.5): 84.29
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.44
ACD/KOC (pH 7.4): 84.28
Polar Surface Area: 62 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 37.5±7.0 dyne/cm
Molar Volume: 98.8±7.0 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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0837  (Modified Grain method)
    Subcooled liquid VP: 0.0871 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):  4.52e+004
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1907e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.829E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -7.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6923
   Biowin2 (Non-Linear Model)     :   0.7957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9426  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3675
   Biowin6 (MITI Non-Linear Model):   0.3127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  11.6 Pa (0.0871 mm Hg)
  Log Koa (Koawin est  ): 8.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-007 
       Octanol/air (Koa) model:  3.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.33E-006 
       Mackay model           :  2.07E-005 
       Octanol/air (Koa) model:  0.00303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.8720 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.248 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  225.1
      Log Koc:  2.352 

 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: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.517E+006  hours   (6.319E+004 days)
    Half-Life from Model Lake : 1.654E+007  hours   (6.894E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.00921         1.49         1000       
   Water     38              360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 571 hr

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