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ChemSpider 2D Image | AG-14361 | C19H20N4O

AG-14361

  • Molecular FormulaC19H20N4O
  • Average mass320.388 Da
  • Monoisotopic mass320.163696 Da
  • ChemSpider ID8015794

More details:

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

2-{4-[(Dimethylamino)methyl]phenyl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-on [German] [ACD/IUPAC Name]
2-{4-[(Dimethylamino)methyl]phenyl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one [ACD/IUPAC Name]
2-{4-[(Diméthylamino)méthyl]phényl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazépin-7(4H)-one [French] [ACD/IUPAC Name]
328543-09-5 [RN]
AG-14361
Imidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one, 2-[4-[(dimethylamino)methyl]phenyl]-5,6-dihydro- [ACD/Index Name]
(2-(4-Methoxyphenyl)oxazol-4-yl)methanamine
[328543-09-5] [RN]
1-(4-((dimethylamino)methyl)phenyl)-8,9-dihydro-2,7,9a-triazabenzo[cd]azulen-6(7H)-one
1-(4-Dimethylaminomethyl-phenyl)-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one
More...

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

48N0U0K50I [DBID]
UNII:48N0U0K50I [DBID]
UNII-48N0U0K50I [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 94.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 20.74
Polar Surface Area: 50 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 250.9±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-013  (Modified Grain method)
    Subcooled liquid VP: 1.93E-010 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):  6.477
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  480.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.263E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -14.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5999
   Biowin2 (Non-Linear Model)     :   0.2549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1821  (months      )
   Biowin4 (Primary Survey Model) :   3.3029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1571
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8812
 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):  2.57E-008 Pa (1.93E-010 mm Hg)
  Log Koa (Koawin est  ): 16.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  117 
       Octanol/air (Koa) model:  1.15E+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 = 117.5617 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.092 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    :  1.4E+004
      Log Koc:  4.146 

 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 = 1.146 (BCF = 14.01)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     8E+012  hours   (3.333E+011 days)
    Half-Life from Model Lake : 8.727E+013  hours   (3.636E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       6.15e-006       2.18         1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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