ChemSpider 2D Image | FORMAMIDINE, N,N-DIMETHYL-N'-(5-(2-(5-NITRO-2-FURYL)VINYL)-1,3,4-OXADIAZOL-2-YL) | C11H11N5O4

FORMAMIDINE, N,N-DIMETHYL-N'-(5-(2-(5-NITRO-2-FURYL)VINYL)-1,3,4-OXADIAZOL-2-YL)

  • Molecular FormulaC11H11N5O4
  • Average mass277.236 Da
  • Monoisotopic mass277.081116 Da
  • ChemSpider ID7844909

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N,N-Dimethyl-N'-[5-[2-(5-nitro-2-furanyl)ethenyl]-1,3,4-oxadiazol-2-yl]-methanimidamide
55738-54-0 [RN]
FORMAMIDINE, N,N-DIMETHYL-N'-(5-(2-(5-NITRO-2-FURYL)VINYL)-1,3,4-OXADIAZOL-2-YL)
Methanimidamide, N,N-dimethyl-N'-[5-[(E)-2-(5-nitro-2-furanyl)ethenyl]-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
N,N-Dimethyl-N'-{5-[(E)-2-(5-nitro-2-furyl)vinyl]-1,3,4-oxadiazol-2-yl}imidoformamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-N'-{5-[(E)-2-(5-nitro-2-furyl)vinyl]-1,3,4-oxadiazol-2-yl}imidoformamide [ACD/IUPAC Name]
N,N-Diméthyl-N'-{5-[(E)-2-(5-nitro-2-furyl)vinyl]-1,3,4-oxadiazol-2-yl}imidoformamide [French] [ACD/IUPAC Name]
trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole
(E)-N,N-Dimethyl-N'-(5-(2-(5-nitro-2-furanyl)ethenyl)-1,3,4-oxadiazolyl)methanim
(E)-N,N-Dimethyl-N'-(5-(2-(5-nitro-2-furanyl)ethenyl)-1,3,4-oxadiazol-yl)methanimidamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0622936 [DBID]
CCRIS 253 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 437.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.5±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 69.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.14
ACD/KOC (pH 5.5): 127.63
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.15
ACD/KOC (pH 7.4): 127.67
Polar Surface Area: 113 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 194.3±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-007  (Modified Grain method)
    Subcooled liquid VP: 4.03E-006 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):  3.408e+004
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2302e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.306E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -11.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3105
   Biowin2 (Non-Linear Model)     :   0.0312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4169  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3213
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0409
 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):  0.000537 Pa (4.03E-006 mm Hg)
  Log Koa (Koawin est  ): 12.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00558 
       Octanol/air (Koa) model:  0.473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.168 
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.7304 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 159.3304 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.846 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.806 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): 0.238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5341
      Log Koc:  3.728 

 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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.35E+010  hours   (1.396E+009 days)
    Half-Life from Model Lake : 3.655E+011  hours   (1.523E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       5.04e-007       0.953        1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr

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