ChemSpider 2D Image | Robenidine | C15H13Cl2N5

Robenidine

  • Molecular FormulaC15H13Cl2N5
  • Average mass334.203 Da
  • Monoisotopic mass333.054810 Da
  • ChemSpider ID7844905
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(2E)-2-(4-Chlorbenzyliden)-N'-[(E)-(4-chlorphenyl)methylen]hydrazincarboximidohydrazid [German] [ACD/IUPAC Name]
(2E)-2-(4-Chlorobenzylidene)-N'-[(E)-(4-chlorophenyl)methylene]hydrazinecarboximidohydrazide [ACD/IUPAC Name]
(2E)-2-(4-Chlorobenzylidène)-N'-[(E)-(4-chlorophényl)méthylène]hydrazinecarboximidohydrazide [French] [ACD/IUPAC Name]
(2E)-2-(4-chlorobenzylidene)-N'-[(E)-(4-chlorophenyl)methylidene]hydrazinecarboximidohydrazide
1,3-Bis[(p-chlorobenzylidene)amino]guanidine
25875-51-8 [RN]
3048
Bis[(4-chlorophenyl)methylene]carbonimidic Dihydrazide
Carbonimidic dihydrazide, N'',N'''-bis[(1E)-(4-chlorophenyl)methylene]- [ACD/Index Name]
Cycostat
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4888ME6C4E [DBID]
AIDS008315 [DBID]
AIDS-008315 [DBID]
BRN 2222647 [DBID]
UNII:4888ME6C4E [DBID]
UNII-4888ME6C4E [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 450.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.0±31.5 °C
Index of Refraction: 1.634
Molar Refractivity: 89.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 268.23
ACD/KOC (pH 5.5): 1431.32
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 717.68
ACD/KOC (pH 7.4): 3829.68
Polar Surface Area: 73 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 251.3±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-008  (Modified Grain method)
    Subcooled liquid VP: 7.53E-007 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):  4.156
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.666E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -10.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2236
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0474  (months      )
   Biowin4 (Primary Survey Model) :   3.0349  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2236
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6657
 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):  0.0001 Pa (7.53E-007 mm Hg)
  Log Koa (Koawin est  ): 14.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0299 
       Octanol/air (Koa) model:  67.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.519 
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.1812 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.612 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.066E+006
      Log Koc:  6.028 

 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 = 2.247 (BCF = 176.5)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.787E+009  hours   (7.445E+007 days)
    Half-Life from Model Lake : 1.949E+010  hours   (8.122E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       6.72e-006       2.82         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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