ChemSpider 2D Image | 2-(3-Bromophenyl)-6-[(2-hydroxyethyl)amino]-1H-benzo[de]isoquinoline-1,3(2H)-dione | C20H15BrN2O3

2-(3-Bromophenyl)-6-[(2-hydroxyethyl)amino]-1H-benzo[de]isoquinoline-1,3(2H)-dione

  • Molecular FormulaC20H15BrN2O3
  • Average mass411.249 Da
  • Monoisotopic mass410.026611 Da
  • ChemSpider ID3388919

More details:






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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]- [ACD/Index Name]
2-(3-Bromophényl)-6-[(2-hydroxyéthyl)amino]-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(3-Bromophenyl)-6-[(2-hydroxyethyl)amino]-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-(3-Bromphenyl)-6-[(2-hydroxyethyl)amino]-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
1H-benzo[de]isoquinoline-1,3(2H)-dione, 1
3-(3-bromophenyl)-8-[(2-hydroxyethyl)amino]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
3-(3-bromophenyl)-8-[(2-hydroxyethyl)amino]-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
VGI

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

A0444/0020476 [DBID]
ZINC03087488 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 669.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 358.6±31.5 °C
Index of Refraction: 1.763
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.99
ACD/KOC (pH 5.5): 588.43
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.07
ACD/KOC (pH 7.4): 589.34
Polar Surface Area: 70 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 77.2±3.0 dyne/cm
Molar Volume: 250.5±3.0 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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-017  (Modified Grain method)
    Subcooled liquid VP: 1.2E-014 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):  2.431
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.652E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -14.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3664
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1794  (months      )
   Biowin4 (Primary Survey Model) :   3.1220  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1683
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1159
 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):  1.6E-012 Pa (1.2E-014 mm Hg)
  Log Koa (Koawin est  ): 16.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+006 
       Octanol/air (Koa) model:  1.38E+004 
   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 =  72.3494 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  323.3
      Log Koc:  2.510 

 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 = 0.381 (BCF = 2.407)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.54E+013  hours   (6.417E+011 days)
    Half-Life from Model Lake :  1.68E+014  hours   (7E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.0424          3.55         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.5            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 1.73e+003 hr




                    

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