ChemSpider 2D Image | Naproxcinod | C18H21NO6

Naproxcinod

  • Molecular FormulaC18H21NO6
  • Average mass347.362 Da
  • Monoisotopic mass347.136902 Da
  • ChemSpider ID8060316
  • defined stereocentres - 1 of 1 defined stereocentres


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

(2S)-2-(6-Méthoxy-2-naphtyl)propanoate de 4-(nitrooxy)butyle [French] [ACD/IUPAC Name]
163133-43-5 [RN]
2-Naphthaleneacetic acid, 6-methoxy-α-methyl-, 4-(nitrooxy)butyl ester, (αS)- [ACD/Index Name]
4-(Nitrooxy)butyl (2S)-2-(6-methoxy-2-naphthyl)propanoate [ACD/IUPAC Name]
4-(Nitrooxy)butyl-(2S)-2-(6-methoxy-2-naphthyl)propanoat [German] [ACD/IUPAC Name]
8673
Naproxcinod [USAN] [Wiki]
Nitronaproxen
V24GR4LI3I
(2S)-2-(6-methoxy-2-naphthalenyl)propanoic acid 4-nitrooxybutyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-P900758XX [DBID]
AZD3582 [DBID]
HCT 3012 [DBID]
AZD 3582 [DBID]
AZD-3582 [DBID]
HCT-3012 [DBID]
ZD-3582 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 489.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 193.2±26.5 °C
Index of Refraction: 1.563
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1336.67
ACD/KOC (pH 5.5): 6014.59
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1336.67
ACD/KOC (pH 7.4): 6014.59
Polar Surface Area: 91 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 286.3±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-008  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  0.2557
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.097E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -7.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9429
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4557
   Biowin6 (MITI Non-Linear Model):   0.2702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4768
 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):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 12.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  1.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.2111 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.162E+004
      Log Koc:  4.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.633E-002  L/mol-sec
  Kb Half-Life at pH 8:     304.637  days   
  Kb Half-Life at pH 7:       8.340  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.267 (BCF = 1851)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.595E+006  hours   (6.647E+004 days)
    Half-Life from Model Lake :  1.74E+007  hours   (7.252E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.00663         2.17         1000       
   Water     7.67            900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  24.2            8.1e+003     0          
     Persistence Time: 2.24e+003 hr




                    

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