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ChemSpider 2D Image | hydroxystilbamidine | C16H16N4O

hydroxystilbamidine

  • Molecular FormulaC16H16N4O
  • Average mass280.324 Da
  • Monoisotopic mass280.132416 Da
  • ChemSpider ID10612853

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

207-811-0 [EINECS]
2-Hydroxy-4,4'-diamidinostilbene
2-Hydroxystilbamide
4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzenecarboximidamide
4-[(E)-2-(4-Carbamimidoylphenyl)vinyl]-3-hydroxybenzenecarboximidamide [ACD/IUPAC Name]
4-[(E)-2-(4-Carbamimidoylphényl)vinyl]-3-hydroxybenzènecarboximidamide [French] [ACD/IUPAC Name]
4-[(E)-2-(4-Carbamimidoylphenyl)vinyl]-3-hydroxybenzolcarboximidamid [German] [ACD/IUPAC Name]
4-[(E)-2-{4-[amino(imino)methyl]phenyl}ethenyl]-3-hydroxybenzenecarboximidamide
4-[2-[4-(Aminoiminomethyl)phenyl]ethenyl]-3-hydroxybenzenecarboximidamide
495-99-8 [RN]
More...

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

39J262E49W [DBID]
456 [DBID]
BRN 2700919 [DBID]
UNII:39J262E49W [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 509.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 262.0±32.9 °C
Index of Refraction: 1.654
Molar Refractivity: 79.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.10
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-011  (Modified Grain method)
    MP  (exp database):  235 deg C
    Subcooled liquid VP: 8.23E-009 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):  2839
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2527 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.821E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -17.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7299
   Biowin2 (Non-Linear Model)     :   0.4842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0123
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1017
 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):  1.1E-006 Pa (8.23E-009 mm Hg)
  Log Koa (Koawin est  ): 18.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73 
       Octanol/air (Koa) model:  1.46E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.6090 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 179.2090 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.748 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.716 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.741E+005
      Log Koc:  5.676 

 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 = 0.499 (BCF = 3.154)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.579E+015  hours   (2.741E+014 days)
    Half-Life from Model Lake : 7.177E+016  hours   (2.99E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       5.43e-010       0.888        1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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