ChemSpider 2D Image | (S)-2-(1-isocyanatoethyl)-6-methoxynaphthalene | C14H13NO2

(S)-2-(1-isocyanatoethyl)-6-methoxynaphthalene

  • Molecular FormulaC14H13NO2
  • Average mass227.258 Da
  • Monoisotopic mass227.094635 Da
  • ChemSpider ID4590997

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-2-(1-isocyanatoethyl)-6-methoxynaphthalene
2-[(1S)-1-Isocyanatoéthyl]-6-méthoxynaphtalène [French] [ACD/IUPAC Name]
2-[(1S)-1-Isocyanatoethyl]-6-methoxynaphthalene [ACD/IUPAC Name]
2-[(1S)-1-Isocyanatoethyl]-6-methoxynaphthalin [German] [ACD/IUPAC Name]
Naphthalene, 2-(1-isocyanatoethyl)-6-methoxy-, (S)-
Naphthalene, 2-[(1S)-1-isocyanatoethyl]-6-methoxy- [ACD/Index Name]
125836-70-6 [RN]
Naphthalene,2-(1-isocyanatoethyl)-6-methoxy-, (S)- (9CI)
Naproxen isocyanate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 356.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 159.9±17.6 °C
Index of Refraction: 1.557
Molar Refractivity: 66.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 514.02
ACD/KOC (pH 5.5): 3034.76
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 514.02
ACD/KOC (pH 7.4): 3034.76
Polar Surface Area: 39 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 37.7±7.0 dyne/cm
Molar Volume: 207.7±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000208 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):  8.671
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -4.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7713
   Biowin2 (Non-Linear Model)     :   0.8839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2716
   Biowin6 (MITI Non-Linear Model):   0.1557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3155
 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):  0.0277 Pa (0.000208 mm Hg)
  Log Koa (Koawin est  ): 8.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  0.000155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00389 
       Mackay model           :  0.00858 
       Octanol/air (Koa) model:  0.0122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.6628 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.302E+004
      Log Koc:  4.362 

 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 = 2.510 (BCF = 323.5)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1542  hours   (64.25 days)
    Half-Life from Model Lake : 1.695E+004  hours   (706.1 days)

 Removal In Wastewater Treatment:
    Total removal:              38.39  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.091           2.22         1000       
   Water     16.5            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  5.79            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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