ChemSpider 2D Image | Hydrofuramide | C15H12N2O3

Hydrofuramide

  • Molecular FormulaC15H12N2O3
  • Average mass268.267 Da
  • Monoisotopic mass268.084778 Da
  • ChemSpider ID7844541

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

(E,E)-N,N'-(2-Furylmethylen)bis[1-(2-furyl)methanimin] [German] [ACD/IUPAC Name]
(E,E)-N,N'-(2-Furylmethylene)bis[1-(2-furyl)methanimine] [ACD/IUPAC Name]
(E,E)-N,N'-(2-Furylméthylène)bis[1-(2-furyl)méthanimine] [French] [ACD/IUPAC Name]
1-(2-Furyl)-N,N'-bis[(E)-2-furylmethylene]methanediamine
207-790-8 [EINECS]
494-47-3 [RN]
BI73W105SX
Hydrofuramide [Wiki]
Methanediamine, 1-(2-furanyl)-N,N'-bis[(1E)-2-furanylmethylene]- [ACD/Index Name]
N,N'-Difurfurylidene-2-furanmethanediamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-04501 [DBID]
BRN 0028784 [DBID]
CBDivE_001121 [DBID]
MLS000053009 [DBID]
NSC 49110 [DBID]
NSC49110 [DBID]
SMR000068973 [DBID]
ZINC00301347 [DBID]
ZINC04578629 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 336.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.7±3.0 kJ/mol
    Flash Point: 157.4±27.9 °C
    Index of Refraction: 1.599
    Molar Refractivity: 74.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 48.82
    ACD/KOC (pH 5.5): 530.55
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.89
    ACD/KOC (pH 7.4): 650.89
    Polar Surface Area: 64 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 217.5±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-005  (Modified Grain method)
    MP  (exp database):  117 deg C
    Subcooled liquid VP: 9.64E-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):  198.1
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.120E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -2.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6198
   Biowin2 (Non-Linear Model)     :   0.3099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0413
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0765
 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):  0.0129 Pa (9.64E-005 mm Hg)
  Log Koa (Koawin est  ): 4.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000233 
       Octanol/air (Koa) model:  2.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00836 
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  1.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.8200 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.868E+005
      Log Koc:  5.896 

 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 = 1.080 (BCF = 12.04)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.83  hours
    Half-Life from Model Lake :      353.7  hours   (14.74 days)

 Removal In Wastewater Treatment:
    Total removal:               5.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  percent
    Total to Air:                2.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.115           1.25         1000       
   Water     24.4            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 728 hr

    Click to predict properties on the Chemicalize site


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