ChemSpider 2D Image | N'-{(E)-[1-(2-Furylmethyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}pentanehydrazide | C15H18N4O5

N'-{(E)-[1-(2-Furylmethyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}pentanehydrazide

  • Molecular FormulaC15H18N4O5
  • Average mass334.327 Da
  • Monoisotopic mass334.127716 Da
  • ChemSpider ID4704067
  • Double-bond stereo - Double-bond stereo


More details:






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

N'-{(E)-[1-(2-Furylmethyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden]methyl}pentanhydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[1-(2-Furylmethyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}pentanehydrazide [ACD/IUPAC Name]
N'-{(E)-[1-(2-Furylméthyl)-2,4,6-trioxotétrahydro-5(2H)-pyrimidinylidène]méthyl}pentanehydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[1-(2-Furylmethyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}pentanehydrazide
Pentanoic acid, 2-[(E)-[1-(2-furanylmethyl)tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene]methyl]hydrazide [ACD/Index Name]
1164505-40-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
N'-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pentanehydrazide
Pentanoic acid N'-[1-furan-2-ylmethyl-2,4,6-trioxo-tetrahydro-pyrimidin-(5E)-ylidenemethyl]-hydrazide

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

MLS000591062 [DBID]
SMR000217845 [DBID]
ZINC04837151 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.609
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.41
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.47
Polar Surface Area: 121 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 242.1±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-017  (Modified Grain method)
    Subcooled liquid VP: 1.39E-013 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):  8430
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.973E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -20.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6968
   Biowin2 (Non-Linear Model)     :   0.5262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7587  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5317
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1496
 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):  1.85E-011 Pa (1.39E-013 mm Hg)
  Log Koa (Koawin est  ): 20.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+005 
       Octanol/air (Koa) model:  1.15E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.0110 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  9077
      Log Koc:  3.958 

 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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.307E+019  hours   (9.613E+017 days)
    Half-Life from Model Lake : 2.517E+020  hours   (1.049E+019 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       1.65e-008       1.35         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr




                    

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