ChemSpider 2D Image | Dihydroxymethylfuratrizine | C11H11N5O5

Dihydroxymethylfuratrizine

  • Molecular FormulaC11H11N5O5
  • Average mass293.236 Da
  • Monoisotopic mass293.076019 Da
  • ChemSpider ID4921755
  • Double-bond stereo - Double-bond stereo


More details:






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

((6-(2-(5-Nitro-2-furyl)vinyl)-as-triazin-3-yl)imino)dimethanol
({6-[(E)-2-(5-Nitro-2-furyl)vinyl]-1,2,4-triazin-3-yl}imino)dimethanol [ACD/IUPAC Name]
({6-[(E)-2-(5-Nitro-2-furyl)vinyl]-1,2,4-triazin-3-yl}imino)dimethanol [German] [ACD/IUPAC Name]
({6-[(E)-2-(5-Nitro-2-furyl)vinyl]-1,2,4-triazin-3-yl}imino)diméthanol [French] [ACD/IUPAC Name]
3-Bis(hydroxymethyl)amino-6-[2-(5-nitro-2-furyl)vinyl]-as-triazine
3-Di(hydroxymethyl)amino-6-(2-(5-nitro-2-furyl)vinyl)-1,2,4-triazine
794-93-4 [RN]
as-Triazine, 3-[bis(hydroxymethyl)amino]-6-[2-(5-nitro-2-furyl)vinyl]-
Dihydroxymethylfuratrizine
Methanol, ((6-(2-(5-nitro-2-furanyl)ethenyl)-1,2,4-triazin-3-yl)imino)bis-
More...

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

KZY81S445V [DBID]
D02518 [DBID]
NSC529313 [DBID]
UNII:KZY81S445V [DBID]
UNII-KZY81S445V [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 544.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 282.8±32.9 °C
Index of Refraction: 1.761
Molar Refractivity: 74.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.44
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.03
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.05
Polar Surface Area: 141 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 100.2±3.0 dyne/cm
Molar Volume: 180.0±3.0 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) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-013  (Modified Grain method)
    Subcooled liquid VP: 7.47E-011 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):  2.951e+004
       log Kow used: -0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2418e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -9.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4151
   Biowin2 (Non-Linear Model)     :   0.0253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0255
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5687
 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):  9.96E-009 Pa (7.47E-011 mm Hg)
  Log Koa (Koawin est  ): 9.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  301 
       Octanol/air (Koa) model:  0.000258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.4732 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 130.0732 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.048 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.987 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.114E+008  hours   (1.297E+007 days)
    Half-Life from Model Lake : 3.397E+009  hours   (1.415E+008 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       0.0719          1.07         1000       
   Water     52.4            900          1000       
   Soil      47.5            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 632 hr




                    

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