ChemSpider 2D Image | 2-Amino-1,3(2H,4H)-isoquinolinedione | C9H8N2O2

2-Amino-1,3(2H,4H)-isoquinolinedione

  • Molecular FormulaC9H8N2O2
  • Average mass176.172 Da
  • Monoisotopic mass176.058578 Da
  • ChemSpider ID87799

More details:






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

1,3(2H,4H)-Isoquinolinedione, 2-amino- [ACD/Index Name]
2-Amino-1,3(2H,4H)-isochinolindion [German] [ACD/IUPAC Name]
2-Amino-1,3(2H,4H)-isoquinoléinedione [French] [ACD/IUPAC Name]
2-Amino-1,3(2H,4H)-isoquinolinedione [ACD/IUPAC Name]
2-Aminoisoquinoline-1,3(2H,4H)-dione
1IYV36MFF1
22177-46-4 [RN]
22725-49-1 [RN]
2-amino-1,2,3,4-tetrahydroisoquinoline-1,3-dione
2-Amino-4H-isoquinoline-1,3-dione
More...

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

AIDS189865 [DBID]
AIDS-189865 [DBID]
AK-830/13217043 [DBID]
NSC 110333 [DBID]
NSC110333 [DBID]
ZINC01702760 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 364.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 174.0±28.7 °C
Index of Refraction: 1.635
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.67
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 38.20
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 38.20
Polar Surface Area: 63 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 127.9±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-007  (Modified Grain method)
    Subcooled liquid VP: 6.76E-006 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):  6133
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3018e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.656E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -9.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7183
   Biowin2 (Non-Linear Model)     :   0.7473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2078
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3326
 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):  0.000901 Pa (6.76E-006 mm Hg)
  Log Koa (Koawin est  ): 8.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00333 
       Octanol/air (Koa) model:  0.000137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  0.0109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1172 E-12 cm3/molecule-sec
      Half-Life =     0.532 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.92
      Log Koc:  1.908 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.466E+007  hours   (1.861E+006 days)
    Half-Life from Model Lake : 4.872E+008  hours   (2.03E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00028         12.8         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr




                    

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