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ChemSpider 2D Image | 7-Nitro-2,1,3-benzoxadiazol-4-yl diethylcarbamodithioate | C11H12N4O3S2

7-Nitro-2,1,3-benzoxadiazol-4-yl diethylcarbamodithioate

  • Molecular FormulaC11H12N4O3S2
  • Average mass312.368 Da
  • Monoisotopic mass312.035095 Da
  • ChemSpider ID2606481

More details:






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

7-Nitro-2,1,3-benzoxadiazol-4-yl diethylcarbamodithioate [ACD/IUPAC Name]
7-Nitro-2,1,3-benzoxadiazol-4-yl-diethylcarbamodithioat [German] [ACD/IUPAC Name]
Carbamodithioic acid, N,N-diethyl-, 7-nitro-2,1,3-benzoxadiazol-4-yl ester [ACD/Index Name]
Diéthylcarbamodithioate de 7-nitro-2,1,3-benzoxadiazol-4-yle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 462.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.2±31.5 °C
Index of Refraction: 1.688
Molar Refractivity: 80.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.38
ACD/KOC (pH 5.5): 517.11
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.38
ACD/KOC (pH 7.4): 517.11
Polar Surface Area: 145 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 82.8±5.0 dyne/cm
Molar Volume: 211.4±5.0 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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  77.61
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.726E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -7.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3733
   Biowin2 (Non-Linear Model)     :   0.0509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3321
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3240
 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):  8.41E-005 Pa (6.31E-007 mm Hg)
  Log Koa (Koawin est  ): 10.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  0.0175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.583 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5784 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  590.8
      Log Koc:  2.771 

 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 = 1.775 (BCF = 59.54)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.861E+006  hours   (7.755E+004 days)
    Half-Life from Model Lake :  2.03E+007  hours   (8.46E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.0105          3            1000       
   Water     12.7            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.466           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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