ChemSpider 2D Image | (Z)-1-[7-(Diethylamino)-2-hydroxy-4H-chromen-4-ylidene]methanediazonium | C14H16N3O2

(Z)-1-[7-(Diethylamino)-2-hydroxy-4H-chromen-4-ylidene]methanediazonium

  • Molecular FormulaC14H16N3O2
  • Average mass258.295 Da
  • Monoisotopic mass258.123688 Da
  • ChemSpider ID4675615

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

(Z)-1-[7-(Diethylamino)-2-hydroxy-4H-chromen-4-yliden]methandiazonium [German] [ACD/IUPAC Name]
(Z)-1-[7-(Diethylamino)-2-hydroxy-4H-chromen-4-ylidene]methanediazonium [ACD/IUPAC Name]
(Z)-1-[7-(Diéthylamino)-2-hydroxy-4H-chromén-4-ylidène]méthanediazonium [French] [ACD/IUPAC Name]
Methanediazonium, 1-[7-(diethylamino)-2-hydroxy-4H-1-benzopyran-4-ylidene]-, (Z)- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 61 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-014  (Modified Grain method)
    Subcooled liquid VP: 2.74E-012 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):  39.31
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1983.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diazoniums
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -7.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8638
   Biowin2 (Non-Linear Model)     :   0.8312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3759
   Biowin6 (MITI Non-Linear Model):   0.1036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7289
 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):  3.65E-010 Pa (2.74E-012 mm Hg)
  Log Koa (Koawin est  ): 11.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E+003 
       Octanol/air (Koa) model:  0.0341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.732 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 373.8470 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.600 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.600002 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Min
   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    :  85.46
      Log Koc:  1.932 

 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 = 1.764 (BCF = 58.13)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.373E+006  hours   (1.405E+005 days)
    Half-Life from Model Lake : 3.679E+007  hours   (1.533E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.014           0.31         1000       
   Water     18.7            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.672           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement