ChemSpider 2D Image | hydroxystilbamidine | C16H16N4O

hydroxystilbamidine

  • Molecular FormulaC16H16N4O
  • Average mass280.324 Da
  • Monoisotopic mass280.132416 Da
  • ChemSpider ID4510178
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-4-{2-[4-(Diaminomethylen)-2,5-cyclohexadien-1-yliden]ethyliden}-3-oxo-1,5-cyclohexadien-1-carboximidamid [German] [ACD/IUPAC Name]
(4E)-4-{2-[4-(Diaminomethylene)-2,5-cyclohexadien-1-ylidene]ethylidene}-3-oxo-1,5-cyclohexadiene-1-carboximidamide [ACD/IUPAC Name]
(4E)-4-{2-[4-(Diaminométhylène)-2,5-cyclohexadién-1-ylidène]éthylidène}-3-oxo-1,5-cyclohexadiène-1-carboximidamide [French] [ACD/IUPAC Name]
1,5-Cyclohexadiene-1-carboximidamide, 4-[2-[4-(diaminomethylene)-2,5-cyclohexadien-1-ylidene]ethylidene]-3-oxo-, (4E)- [ACD/Index Name]
hydroxystilbamidine [INN] [Wiki]
(4E)-4-[2-[4-(diaminomethylene)cyclohexa-2,5-dien-1-ylidene]ethylidene]-3-keto-cyclohexa-1,5-diene-1-carboxamidine;2-hydroxyethanesulfonic acid
2-Hydroxy-4,4'-diguanylstilbene
2-Hydroxy-4,4'-stilbenedicarboxamidine
4-(2-(4-Aminoiminomethyl)phenyl)ethenyl)-3-hydroxybenzenecarboximidamide
4,4'-Stilbenedicarboxamidine, 2-hydroxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2700919 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 485.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.5±31.5 °C
Index of Refraction: 1.654
Molar Refractivity: 79.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 7
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.89
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 217.6±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) =  -1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-009  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  1.668e+005
       log Kow used: -1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5317e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.578E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.19  (KowWin est)
  Log Kaw used:  -13.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9286
   Biowin2 (Non-Linear Model)     :   0.6889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1182
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1371
 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):  1.91E-005 Pa (1.43E-007 mm Hg)
  Log Koa (Koawin est  ): 12.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  0.494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.85 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.5623 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.233 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.605000 E-17 cm3/molecule-sec
      Half-Life =     0.440 Days (at 7E11 mol/cm3)
      Half-Life =     10.558 Hrs
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.013E+004
      Log Koc:  4.304 

 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: -1.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+012  hours   (5.21E+010 days)
    Half-Life from Model Lake : 1.364E+013  hours   (5.683E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.01e-007       0.808        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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