ChemSpider 2D Image | N-(Adamantan-1-yl)-5,6-diamino-9-cyano-8-(dimethylamino)-2-oxo-1,2-dihydro-3H-pyrrolo[2,3-c][2,7]naphthyridine-3-carboxamide | C24H28N8O2

N-(Adamantan-1-yl)-5,6-diamino-9-cyano-8-(dimethylamino)-2-oxo-1,2-dihydro-3H-pyrrolo[2,3-c][2,7]naphthyridine-3-carboxamide

  • Molecular FormulaC24H28N8O2
  • Average mass460.531 Da
  • Monoisotopic mass460.233521 Da
  • ChemSpider ID4016706

More details:

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

3H-Pyrrolo[2,3-c][2,7]naphthyridine-3-carboxamide, 5,6-diamino-9-cyano-8-(dimethylamino)-1,2-dihydro-2-oxo-N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
N-(Adamantan-1-yl)-5,6-diamino-9-cyan-8-(dimethylamino)-2-oxo-1,2-dihydro-3H-pyrrolo[2,3-c][2,7]naphthyridin-3-carboxamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-5,6-diamino-9-cyano-8-(dimethylamino)-2-oxo-1,2-dihydro-3H-pyrrolo[2,3-c][2,7]naphthyridine-3-carboxamide [ACD/IUPAC Name]
N-(Adamantan-1-yl)-5,6-diamino-9-cyano-8-(diméthylamino)-2-oxo-1,2-dihydro-3H-pyrrolo[2,3-c][2,7]naphtyridine-3-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.737
Molar Refractivity: 124.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 3.01
ACD/KOC (pH 5.5): 37.97
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 31.21
ACD/KOC (pH 7.4): 393.27
Polar Surface Area: 154 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 93.8±5.0 dyne/cm
Molar Volume: 309.8±5.0 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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  756.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-018  (Modified Grain method)
    Subcooled liquid VP: 5.12E-015 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):  1.267
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.083E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -25.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0333
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2874  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3914  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8181
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0113
 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):  6.83E-013 Pa (5.12E-015 mm Hg)
  Log Koa (Koawin est  ): 28.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E+006 
       Octanol/air (Koa) model:  6.21E+015 
   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 = 223.2865 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 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    :  5.093E+005
      Log Koc:  5.707 

 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 = 1.769 (BCF = 58.79)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.003E+023  hours   (3.335E+022 days)
    Half-Life from Model Lake :  8.73E+024  hours   (3.638E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       1.48e-012       1.15         1000       
   Water     5.73            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.28            3.89e+004    0          
     Persistence Time: 7.04e+003 hr

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