ChemSpider 2D Image | E-7016 | C20H19N3O3

E-7016

  • Molecular FormulaC20H19N3O3
  • Average mass349.383 Da
  • Monoisotopic mass349.142639 Da
  • ChemSpider ID9835031

More details:

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

[1]Benzopyrano[4,3,2-de]phthalazin-3(2H)-one, 10-[(4-hydroxy-1-piperidinyl)methyl]- [ACD/Index Name]
10-[(4-Hydroxy-1-pipéridinyl)méthyl]chroméno[4,3,2-de]phtalazin-3(2H)-one [French] [ACD/IUPAC Name]
10-[(4-Hydroxy-1-piperidinyl)methyl]chromeno[4,3,2-de]phthalazin-3(2H)-on [German] [ACD/IUPAC Name]
10-[(4-Hydroxy-1-piperidinyl)methyl]chromeno[4,3,2-de]phthalazin-3(2H)-one [ACD/IUPAC Name]
902128-92-1 [RN]
E-7016
10-((4-hydroxypiperidin-1-yl)methyl)chromeno[4,3,2-de]phthalazin-3(2H)-one
E7016
US8470825, 4i

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

M8926C7ILX [DBID]
UNII:M8926C7ILX [DBID]
UNII-M8926C7ILX [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.751
Molar Refractivity: 95.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): -1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 24.23
Polar Surface Area: 74 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 62.9±7.0 dyne/cm
Molar Volume: 233.2±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-016  (Modified Grain method)
    Subcooled liquid VP: 1.62E-013 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):  119.2
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3757.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.751E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -16.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6666
   Biowin2 (Non-Linear Model)     :   0.3080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0231
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8828
 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):  2.16E-011 Pa (1.62E-013 mm Hg)
  Log Koa (Koawin est  ): 18.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+005 
       Octanol/air (Koa) model:  3.61E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.0410 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.729 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.225000 E-17 cm3/molecule-sec
      Half-Life =     0.271 Days (at 7E11 mol/cm3)
      Half-Life =      6.510 Hrs
   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    :  6395
      Log Koc:  3.806 

 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 = 0.850 (BCF = 7.087)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.438E+014  hours   (2.682E+013 days)
    Half-Life from Model Lake : 7.023E+015  hours   (2.926E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.000157        0.86         1000       
   Water     22.9            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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