ChemSpider 2D Image | diacetyldiphenylurea bisguanylhydrazone | C19H24N10O

diacetyldiphenylurea bisguanylhydrazone

  • Molecular FormulaC19H24N10O
  • Average mass408.460 Da
  • Monoisotopic mass408.213440 Da
  • ChemSpider ID4886512

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(1-{4-[({4-[(1E)-N-Carbamimidoylethanehydrazonoyl]phenyl}carbamoyl)amino]phenyl}ethylidene)hydrazinecarboximidamide
(2E,2'E)-2,2'-{Carbonylbis[imino-4,1-phenylen(1E)-1-ethyl-1-yliden]}dihydrazincarboximidamid [German] [ACD/IUPAC Name]
(2E,2'E)-2,2'-{Carbonylbis[imino-4,1-phenylene(1E)-1-ethyl-1-ylidene]}dihydrazinecarboximidamide [ACD/IUPAC Name]
(2E,2'E)-2,2'-{Carbonylbis[imino-4,1-phénylène(1E)-1-éthyl-1-ylidène]}dihydrazinecarboximidamide [French] [ACD/IUPAC Name]
1,3-bis(4-{(1E)-1-[(diaminomethylidene)hydrazinylidene]ethyl}phenyl)urea
diacetyldiphenylurea bisguanylhydrazone
Hydrazinecarboximidamide, 2,2'-[carbonylbis[imino-4,1-phenylene(1E)ethylidyne]]bis-, (2E,2'E)- [ACD/Index Name]
urea, N,N'-bis[4-[(1E)-1-[2-(diaminomethylene)hydrazinylidene]ethyl]phenyl]-
15427-75-5 [RN]
RN MC1603G
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Ba 32248 [DBID]
BRN 2793715 [DBID]
NSC 109555 [DBID]
NSC111056 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.688
Molar Refractivity: 111.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 10
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.05
ACD/LogD (pH 5.5): -1.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 190 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 60.9±7.0 dyne/cm
Molar Volume: 292.2±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-014  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  30.11
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1509.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.462E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -26.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5531
   Biowin2 (Non-Linear Model)     :   0.0578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4365
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0865
 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):  2.09E-009 Pa (1.57E-011 mm Hg)
  Log Koa (Koawin est  ): 28.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+003 
       Octanol/air (Koa) model:  6.81E+015 
   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 = 186.6851 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.978E+005
      Log Koc:  5.999 

 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 = 1.062 (BCF = 11.55)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.88E+024  hours   (2.867E+023 days)
    Half-Life from Model Lake : 7.505E+025  hours   (3.127E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       1.62e-016       1.37         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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