ChemSpider 2D Image | (2Z)-2-[3-(Hydroxyamino)-5,5-dimethyl-2-nitroso-2-cyclohexen-1-ylidene]hydrazinecarbothioamide | C9H15N5O2S

(2Z)-2-[3-(Hydroxyamino)-5,5-dimethyl-2-nitroso-2-cyclohexen-1-ylidene]hydrazinecarbothioamide

  • Molecular FormulaC9H15N5O2S
  • Average mass257.313 Da
  • Monoisotopic mass257.094635 Da
  • ChemSpider ID7844223

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[3-(Hydroxyamino)-5,5-dimethyl-2-nitroso-2-cyclohexen-1-yliden]hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2Z)-2-[3-(Hydroxyamino)-5,5-dimethyl-2-nitroso-2-cyclohexen-1-ylidene]hydrazinecarbothioamide [ACD/IUPAC Name]
(2Z)-2-[3-(Hydroxyamino)-5,5-diméthyl-2-nitroso-2-cyclohexén-1-ylidène]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[3-(hydroxyamino)-5,5-dimethyl-2-nitroso-2-cyclohexen-1-ylidene]-, (2Z)- [ACD/Index Name]
5,5-dimethyl-1,2,3-cyclohexanetrione 1,2-dioxime 3-thiosemicarbazone
99688-02-5 [RN]
DCDT

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

NSC615135 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 395.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.6±6.0 kJ/mol
Flash Point: 192.8±30.7 °C
Index of Refraction: 1.680
Molar Refractivity: 64.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.68
ACD/KOC (pH 5.5): 61.51
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.26
ACD/KOC (pH 7.4): 98.02
Polar Surface Area: 144 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 171.5±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.68E-007 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):  246.8
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7605.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.025E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -12.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6513
   Biowin2 (Non-Linear Model)     :   0.5800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1812
   Biowin6 (MITI Non-Linear Model):   0.0429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4652
 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):  2.24E-005 Pa (1.68E-007 mm Hg)
  Log Koa (Koawin est  ): 15.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  343 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.829 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.4964 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.677 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2960
      Log Koc:  3.471 

 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 = 1.050 (BCF = 11.22)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.881E+011  hours   (1.2E+010 days)
    Half-Life from Model Lake : 3.143E+012  hours   (1.309E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       2.04e-007       1.28         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement