ChemSpider 2D Image | daniquidone | C15H11N3O

daniquidone

  • Molecular FormulaC15H11N3O
  • Average mass249.267 Da
  • Monoisotopic mass249.090210 Da
  • ChemSpider ID64793

More details:






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

6564
67199-66-0 [RN]
8-Aminoisoindolo[1,2-b]chinazolin-12(10H)-on [German] [ACD/IUPAC Name]
8-Aminoisoindolo[1,2-b]quinazolin-12(10H)-one [ACD/IUPAC Name]
8-Aminoisoindolo[1,2-b]quinazolin-12(10H)-one [French] [ACD/IUPAC Name]
daniquidona [Spanish] [INN]
daniquidone [French] [INN]
daniquidone [INN]
daniquidonum [Latin] [INN]
E780TX33D2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS015228 [DBID]
AIDS-015228 [DBID]
BRN 0667315 [DBID]
CCRIS 6840 [DBID]
NCI60_002776 [DBID]
NCIMech_000548 [DBID]
NSC 320846 [DBID]
NSC320846 [DBID]
NSC-320846 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 524.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.7±32.9 °C
Index of Refraction: 1.781
Molar Refractivity: 71.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.12
ACD/KOC (pH 5.5): 231.13
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.20
ACD/KOC (pH 7.4): 232.52
Polar Surface Area: 59 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 64.7±7.0 dyne/cm
Molar Volume: 169.6±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  3168
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -12.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6053
   Biowin2 (Non-Linear Model)     :   0.5630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0587
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6850
 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):  7.04E-005 Pa (5.28E-007 mm Hg)
  Log Koa (Koawin est  ): 13.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0426 
       Octanol/air (Koa) model:  7.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.606 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.8294 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2040
      Log Koc:  3.310 

 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 = 0.091 (BCF = 1.233)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.102E+011  hours   (4.591E+009 days)
    Half-Life from Model Lake : 1.202E+012  hours   (5.008E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.37e-007       1.22         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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