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Search term: MF = 'C_{10}H_{6}N_{4}O_{2}'

ChemSpider 2D Image | (1,3-Benzodioxol-5-ylhydrazono)malononitrile | C10H6N4O2

(1,3-Benzodioxol-5-ylhydrazono)malononitrile

  • Molecular FormulaC10H6N4O2
  • Average mass214.180 Da
  • Monoisotopic mass214.049072 Da
  • ChemSpider ID631075

More details:






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

(1,3-Benzodioxol-5-ylhydrazono)malononitril [German] [ACD/IUPAC Name]
(1,3-Benzodioxol-5-ylhydrazono)malononitrile [ACD/IUPAC Name]
(1,3-Benzodioxol-5-ylhydrazono)malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-[2-(1,3-benzodioxol-5-yl)hydrazinylidene]- [ACD/Index Name]
[(2H-benzo[3,4-d]1,3-dioxolen-5-ylamino)azamethylene]methane-1,1-dicarbonitrile
[2-(1,3-benzodioxol-5-yl)hydrazinylidene]propanedinitrile
2-(1,3-benzodioxol-5-ylhydrazinylidene)propanedinitrile
300567-23-1 [RN]
benzo[d][1,3]dioxol-5-ylcarbonohydrazonoyl dicyanide
c10h6n4o2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00127399 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 349.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 164.9±30.7 °C
Index of Refraction: 1.659
Molar Refractivity: 56.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.16
ACD/KOC (pH 5.5): 337.84
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 2.69
ACD/KOC (pH 7.4): 36.08
Polar Surface Area: 90 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 59.1±7.0 dyne/cm
Molar Volume: 152.6±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-005 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):  237.4
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1125.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.669E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -9.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5234
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6531
   Biowin6 (MITI Non-Linear Model):   0.5132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7858
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 12.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.1878 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.3
      Log Koc:  2.001 

 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 = 1.276 (BCF = 18.9)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.273E+008  hours   (5.305E+006 days)
    Half-Life from Model Lake : 1.389E+009  hours   (5.787E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       5.99e-005       1.27         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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