ChemSpider 2D Image | N,N-Dimethyl-6-{(2E)-2-[(5-nitro-2-furyl)methylene]hydrazino}-1,3,5-triazine-2,4-diamine | C10H12N8O3

N,N-Dimethyl-6-{(2E)-2-[(5-nitro-2-furyl)methylene]hydrazino}-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC10H12N8O3
  • Average mass292.254 Da
  • Monoisotopic mass292.103241 Da
  • ChemSpider ID9635381

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Furancarboxaldehyde, 5-nitro-, 2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazone [ACD/Index Name]
N,N-Dimethyl-6-{(2E)-2-[(5-nitro-2-furyl)methylen]hydrazino}-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-6-{(2E)-2-[(5-nitro-2-furyl)methylene]hydrazino}-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N,N-Diméthyl-6-{(2E)-2-[(5-nitro-2-furyl)méthylène]hydrazino}-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
N,N-dimethyl-6-{(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl}-1,3,5-triazine-2,4-diamine
N,N-Dimethyl-6-[N'-(5-nitro-furan-2-ylmethylene)-hydrazino]-[1,3,5]triazine-2,4-diamine

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

Density: 1.6±0.1 g/cm3
Boiling Point: 549.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.3±32.9 °C
Index of Refraction: 1.735
Molar Refractivity: 71.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.47
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.86
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.92
Polar Surface Area: 151 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 73.3±7.0 dyne/cm
Molar Volume: 177.9±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-009  (Modified Grain method)
    Subcooled liquid VP: 5.02E-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):  558
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.616E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -12.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1261
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7481  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8638  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4631
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1258
 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):  6.69E-005 Pa (5.02E-007 mm Hg)
  Log Koa (Koawin est  ): 13.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0448 
       Octanol/air (Koa) model:  12.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.618 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1379 E-12 cm3/molecule-sec
      Half-Life =     0.624 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3207
      Log Koc:  3.506 

 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 = -0.121 (BCF = 0.7575)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.384E+011  hours   (5.768E+009 days)
    Half-Life from Model Lake :  1.51E+012  hours   (6.293E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.79e-007       15           1000       
   Water     44.5            4.32e+003    1000       
   Soil      55.4            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.78e+003 hr

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