ChemSpider 2D Image | 3-amino-3-benzyl-[4.3.0]bicyclo-1,6-diazanonan-2-one | C20H18N4O

3-amino-3-benzyl-[4.3.0]bicyclo-1,6-diazanonan-2-one

  • Molecular FormulaC20H18N4O
  • Average mass330.383 Da
  • Monoisotopic mass330.148071 Da
  • ChemSpider ID3571995

More details:

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

2-[(5,6-Diphenyl-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol [ACD/IUPAC Name]
2-[(5,6-Diphenyl-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(5,6-Diphényl-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]éthanol [French] [ACD/IUPAC Name]
2-[(5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol
3-amino-3-benzyl-[4.3.0]bicyclo-1,6-diazanonan-2-one
ethanol, 2-[(5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-
Ethanol, 2-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]- [ACD/Index Name]
2-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol
2-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)ethanol
2-(5,6-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-ethanol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 596.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 314.7±30.1 °C
Index of Refraction: 1.720
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 70.58
ACD/KOC (pH 5.5): 487.36
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 284.65
ACD/KOC (pH 7.4): 1965.56
Polar Surface Area: 74 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 252.4±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-015  (Modified Grain method)
    Subcooled liquid VP: 1.84E-012 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):  15.15
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  850.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.304E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -17.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7714
   Biowin2 (Non-Linear Model)     :   0.7551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5381  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0781
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1296
 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):  2.45E-010 Pa (1.84E-012 mm Hg)
  Log Koa (Koawin est  ): 20.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+004 
       Octanol/air (Koa) model:  8.89E+007 
   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 = 221.6196 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 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    :  3.965E+004
      Log Koc:  4.598 

 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 = 1.111 (BCF = 12.91)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.946E+015  hours   (4.144E+014 days)
    Half-Life from Model Lake : 1.085E+017  hours   (4.521E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       6.32e-007       1.16         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.438           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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