ChemSpider 2D Image | (5Z)-2,2,4,4-Tetramethyl-5-(nitrosomethylene)-1,3-imidazolidinediol | C8H15N3O3

(5Z)-2,2,4,4-Tetramethyl-5-(nitrosomethylene)-1,3-imidazolidinediol

  • Molecular FormulaC8H15N3O3
  • Average mass201.223 Da
  • Monoisotopic mass201.111343 Da
  • ChemSpider ID4577376
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z)-2,2,4,4-Tetramethyl-5-(nitrosomethylen)-1,3-imidazolidindiol [German] [ACD/IUPAC Name]
(5Z)-2,2,4,4-Tetramethyl-5-(nitrosomethylene)-1,3-imidazolidinediol [ACD/IUPAC Name]
(5Z)-2,2,4,4-Tétraméthyl-5-(nitrosométhylène)-1,3-imidazolidinediol [French] [ACD/IUPAC Name]
Imidazolidine, 1,3-dihydroxy-2,2,4,4-tetramethyl-5-(nitrosomethylene)-, (5Z)- [ACD/Index Name]
2,2,4,4-TETRAMETHYL-5-(NITROSOMETHYLIDENE)IMIDAZOLIDINE-1,3-DIOL
49837-81-2 [RN]
4-HYDROXYIMINOMETHYL-2,2,5,5-TETRAMETHYL-3-IM IDAZOLINE-3-OXIDE-1-OXYL,98%,FREE RADICAL
Hg_LAHHPZrenRUfZyxYfjjjADP

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

AIDS143311 [DBID]
AIDS-143311 [DBID]
NCI60_021941 [DBID]
NSC663919 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 308.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.7±6.0 kJ/mol
Flash Point: 140.3±30.7 °C
Index of Refraction: 1.554
Molar Refractivity: 50.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.89
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.05
Polar Surface Area: 76 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 158.3±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-009  (Modified Grain method)
    Subcooled liquid VP: 7.12E-008 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):  3.575e+004
       log Kow used: 0.10 (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 :   8.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.837E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -11.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2839
   Biowin2 (Non-Linear Model)     :   0.0357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2566
   Biowin6 (MITI Non-Linear Model):   0.0848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2242
 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):  9.49E-006 Pa (7.12E-008 mm Hg)
  Log Koa (Koawin est  ): 11.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  0.0879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.9531 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2138
      Log Koc:  3.330 

 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: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.657E+009  hours   (4.024E+008 days)
    Half-Life from Model Lake : 1.054E+011  hours   (4.39E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       1.84e-005       1.55         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr




                    

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