ChemSpider 2D Image | (4Z)-4-(Diazoniomethylene)-7-(diethylamino)-4H-chromen-2-olate | C14H15N3O2

(4Z)-4-(Diazoniomethylene)-7-(diethylamino)-4H-chromen-2-olate

  • Molecular FormulaC14H15N3O2
  • Average mass257.288 Da
  • Monoisotopic mass257.116425 Da
  • ChemSpider ID4675614

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-(Diazoniomethylen)-7-(diethylamino)-4H-chromen-2-olat [German] [ACD/IUPAC Name]
(4Z)-4-(Diazoniomethylene)-7-(diethylamino)-4H-chromen-2-olate [ACD/IUPAC Name]
(4Z)-4-(Diazoniométhylène)-7-(diéthylamino)-4H-chromén-2-olate [French] [ACD/IUPAC Name]
Methanediazonium, 1-[7-(diethylamino)-2-hydroxy-4H-1-benzopyran-4-ylidene]-, inner salt, (Z)- [ACD/Index Name]
4-(diazomethyl)-7-(diethylamino)coumarin
4-Damdeac
88861-43-2 [RN]

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: 64 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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-013  (Modified Grain method)
    Subcooled liquid VP: 1.43E-010 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):  505.5
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.063E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6890
   Biowin2 (Non-Linear Model)     :   0.2966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4544  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0858
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9809
 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-008 Pa (1.43E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  157 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.8470 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.433E+004
      Log Koc:  4.871 

 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 = 2.196 (BCF = 157.1)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.859E+012  hours   (7.744E+010 days)
    Half-Life from Model Lake : 2.028E+013  hours   (8.448E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       3.61e-005       1.18         1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.51            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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