ChemSpider 2D Image | nafagrel | C15H16N2O2

nafagrel

  • Molecular FormulaC15H16N2O2
  • Average mass256.300 Da
  • Monoisotopic mass256.121185 Da
  • ChemSpider ID59263

More details:






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

2-Naphthalenecarboxylic acid, 5,6,7,8-tetrahydro-6-(1H-imidazol-1-ylmethyl)- [ACD/Index Name]
6-(1H-Imidazol-1-ylmethyl)-5,6,7,8-tetrahydro-2-naphthalenecarboxylic acid [ACD/IUPAC Name]
6-(1H-Imidazol-1-ylmethyl)-5,6,7,8-tetrahydro-2-naphthalincarbonsäure [German] [ACD/IUPAC Name]
6700
97901-21-8 [RN]
Acide 6-(1H-imidazol-1-ylméthyl)-5,6,7,8-tétrahydro-2-naphtalènecarboxylique [French] [ACD/IUPAC Name]
nafagrel [INN]
NAFAGREL, (R)-
NAFAGREL, (S)-
757154-68-0 [RN]
More...

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

98PDQ9OL4V [DBID]
UNII:98PDQ9OL4V [DBID]
89U9W82BZ0 [DBID]
BB9336747P [DBID]
DP 1904 [DBID]
DP-1904 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 507.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 260.8±28.2 °C
Index of Refraction: 1.653
Molar Refractivity: 72.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 9.34
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.53
Polar Surface Area: 55 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 198.6±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.97E-007 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):  80.38
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.629 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.993E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -7.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6982
   Biowin2 (Non-Linear Model)     :   0.5031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9974  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8635  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2951
   Biowin6 (MITI Non-Linear Model):   0.0925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2214
 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):  7.96E-005 Pa (5.97E-007 mm Hg)
  Log Koa (Koawin est  ): 10.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0377 
       Octanol/air (Koa) model:  0.0193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.577 
       Mackay model           :  0.751 
       Octanol/air (Koa) model:  0.607 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.5108 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  391.6
      Log Koc:  2.593 

 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: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.476E+006  hours   (6.151E+004 days)
    Half-Life from Model Lake :  1.61E+007  hours   (6.71E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.0241          1.03         1000       
   Water     18.3            360          1000       
   Soil      81.1            720          1000       
   Sediment  0.555           3.24e+003    0          
     Persistence Time: 675 hr




                    

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