ChemSpider 2D Image | 7-Chloro-10-(3-(dimethylamino)propyl)benzo(b)(1,8)naphthyridin-5(10H)-one | C17H18ClN3O

7-Chloro-10-(3-(dimethylamino)propyl)benzo(b)(1,8)naphthyridin-5(10H)-one

  • Molecular FormulaC17H18ClN3O
  • Average mass315.797 Da
  • Monoisotopic mass315.113831 Da
  • ChemSpider ID31644

More details:

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

7-Chlor-10-[3-(dimethylamino)propyl]benzo[b][1,8]naphthyridin-5(10H)-on [German] [ACD/IUPAC Name]
7-Chloro-10-(3-(dimethylamino)propyl)benzo(b)(1,8)naphthyridin-5(10H)-one
7-Chloro-10-[3-(dimethylamino)propyl]benzo[b][1,8]naphthyridin-5(10H)-one [ACD/IUPAC Name]
7-Chloro-10-[3-(diméthylamino)propyl]benzo[b][1,8]naphtyridin-5(10H)-one [French] [ACD/IUPAC Name]
Benzo[b][1,8]naphthyridin-5(10H)-one, 7-chloro-10-[3-(dimethylamino)propyl]- [ACD/Index Name]
10-(3-Dimethylaminopropyl)-7-chlorobenzo(b)(1,8)naphthyrid-5-one
28907-44-0 [RN]
28907-45-1 [RN]
Benzonaphthyridone
IF C-45

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

Density: 1.2±0.1 g/cm3
Boiling Point: 482.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.7±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 87.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.95
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 2.78
ACD/KOC (pH 7.4): 18.68
Polar Surface Area: 36 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 253.2±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-008  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  55.38
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  385.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.647E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -11.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1435
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5484  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6098  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1083
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1205
 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):  0.000253 Pa (1.9E-006 mm Hg)
  Log Koa (Koawin est  ): 14.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  66.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.3 
       Mackay model           :  0.486 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.6688 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5309
      Log Koc:  3.725 

 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 = 0.399 (BCF = 2.508)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.48E+010  hours   (1.45E+009 days)
    Half-Life from Model Lake : 3.796E+011  hours   (1.582E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       1.34e-007       1.65         1000       
   Water     11.9            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  0.112           3.89e+004    0          
     Persistence Time: 4.78e+003 hr

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