ChemSpider 2D Image | Diiminoisoindole | C8H7N3

Diiminoisoindole

  • Molecular FormulaC8H7N3
  • Average mass145.161 Da
  • Monoisotopic mass145.063995 Da
  • ChemSpider ID17919

More details:






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

1,3-Diiminoisoindoline
1H-Isoindol-3-amine, 1-imino- [ACD/Index Name]
1H-Isoindole-1,3(2H)-diimine [ACD/Index Name] [ACD/IUPAC Name]
1H-Isoindole-1,3(2H)-diimine [French] [ACD/Index Name] [ACD/IUPAC Name]
1-Imino-1H-isoindol-3-amin [German] [ACD/IUPAC Name]
1-Imino-1H-isoindol-3-amine [ACD/IUPAC Name]
1-Imino-1H-isoindol-3-amine [French] [ACD/IUPAC Name]
222-426-8 [EINECS]
3468-11-9 [RN]
Diiminoisoindole [Wiki]
More...

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

279528_ALDRICH [DBID]
37993_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC 516222 [DBID]
NSC516222 [DBID]
QA-4563 [DBID]
TL8000008 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 240.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 98.9±22.6 °C
Index of Refraction: 1.737
Molar Refractivity: 41.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.35
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.93
ACD/KOC (pH 7.4): 54.88
Polar Surface Area: 60 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 62.2±7.0 dyne/cm
Molar Volume: 102.4±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000448  (Modified Grain method)
    Subcooled liquid VP: 0.00255 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):  2701
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  708.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.168E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -7.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6784
   Biowin2 (Non-Linear Model)     :   0.7206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8784  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3131
   Biowin6 (MITI Non-Linear Model):   0.2342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.34 Pa (0.00255 mm Hg)
  Log Koa (Koawin est  ): 9.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-006 
       Octanol/air (Koa) model:  0.000711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000319 
       Mackay model           :  0.000705 
       Octanol/air (Koa) model:  0.0538 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1535 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2046
      Log Koc:  3.311 

 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 = 0.625 (BCF = 4.217)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.592E+006  hours   (6.635E+004 days)
    Half-Life from Model Lake : 1.737E+007  hours   (7.238E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00885         9.82         1000       
   Water     26.3            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 673 hr




                    

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