ChemSpider 2D Image | 2,2',2'',2'''-[(3-Nitro-1,8-naphthyridine-2,7-diyl)dinitrilo]tetraethanol | C16H23N5O6

2,2',2'',2'''-[(3-Nitro-1,8-naphthyridine-2,7-diyl)dinitrilo]tetraethanol

  • Molecular FormulaC16H23N5O6
  • Average mass381.384 Da
  • Monoisotopic mass381.164825 Da
  • ChemSpider ID346000

More details:

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

2,2',2'',2'''-[(3-Nitro-1,8-naphthyridin-2,7-diyl)dinitrilo]tetraethanol [German] [ACD/IUPAC Name]
2,2',2'',2'''-[(3-Nitro-1,8-naphthyridine-2,7-diyl)dinitrilo]tetraethanol [ACD/IUPAC Name]
2,2',2'',2'''-[(3-Nitro-1,8-naphtyridine-2,7-diyl)dinitrilo]tetraéthanol [French] [ACD/IUPAC Name]
Ethanol, 2,2',2'',2'''-[(3-nitro-1,8-naphthyridine-2,7-diyl)dinitrilo]tetrakis- [ACD/Index Name]

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

AIDS150483 [DBID]
AIDS-150483 [DBID]
NCI60_031598 [DBID]
NSC687678 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 693.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 373.0±31.5 °C
Index of Refraction: 1.719
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.11
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 40.80
Polar Surface Area: 159 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 91.4±3.0 dyne/cm
Molar Volume: 253.9±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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-018  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  7744
       log Kow used: -0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.640E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -20.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4853
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1309  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2848
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0750
 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):  4.13E-013 Pa (3.1E-015 mm Hg)
  Log Koa (Koawin est  ): 20.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E+006 
       Octanol/air (Koa) model:  2.52E+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 =  85.1161 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.508 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    :  2480
      Log Koc:  3.395 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.049E+019  hours   (4.371E+017 days)
    Half-Life from Model Lake : 1.144E+020  hours   (4.768E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.01e-007       3.02         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr

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