ChemSpider 2D Image | N-(2-Chloro-4-isothiocyanatophenyl)-1-hydroxy-2-naphthamide | C18H11ClN2O2S

N-(2-Chloro-4-isothiocyanatophenyl)-1-hydroxy-2-naphthamide

  • Molecular FormulaC18H11ClN2O2S
  • Average mass354.810 Da
  • Monoisotopic mass354.022980 Da
  • ChemSpider ID150227

More details:

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

2-Naphthalenecarboxamide, N-(2-chloro-4-isothiocyanatophenyl)-1-hydroxy- [ACD/Index Name]
N-(2-Chlor-4-isothiocyanatophenyl)-1-hydroxy-2-naphthamid [German] [ACD/IUPAC Name]
N-(2-Chloro-4-isothiocyanatophényl)-1-hydroxy-2-naphtamide [French] [ACD/IUPAC Name]
N-(2-Chloro-4-isothiocyanatophenyl)-1-hydroxy-2-naphthamide [ACD/IUPAC Name]
2'-chloro-1-hydroxy-2-naphthanilide-4'-isothiocyanate
67728-25-0 [RN]
Compound 75-98

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

NSC277474 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 499.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 255.8±28.7 °C
Index of Refraction: 1.678
Molar Refractivity: 97.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21500.05
ACD/KOC (pH 5.5): 43889.27
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 17257.01
ACD/KOC (pH 7.4): 35227.72
Polar Surface Area: 94 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 258.8±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-013  (Modified Grain method)
    Subcooled liquid VP: 4.1E-011 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):  0.2053
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.820E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -10.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7222
   Biowin2 (Non-Linear Model)     :   0.3905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2107  (months      )
   Biowin4 (Primary Survey Model) :   3.4156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0724
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9122
 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):  5.47E-009 Pa (4.1E-011 mm Hg)
  Log Koa (Koawin est  ): 16.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  549 
       Octanol/air (Koa) model:  2.77E+003 
   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 =  50.0455 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5156
      Log Koc:  3.712 

 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 = 3.836 (BCF = 6852)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.565E+008  hours   (2.735E+007 days)
    Half-Life from Model Lake : 7.161E+009  hours   (2.984E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.0381          5.13         1000       
   Water     3.13            1.44e+003    1000       
   Soil      44.2            2.88e+003    1000       
   Sediment  52.6            1.3e+004     0          
     Persistence Time: 4.05e+003 hr

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