ChemSpider 2D Image | 1-naphthyl isothiocyanate | C11H7NS

1-naphthyl isothiocyanate

  • Molecular FormulaC11H7NS
  • Average mass185.245 Da
  • Monoisotopic mass185.029922 Da
  • ChemSpider ID10609

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

1-Isothiocyanatonaphtalène [French] [ACD/IUPAC Name]
1-Isothiocyanatonaphthalene [ACD/IUPAC Name]
1-Isothiocyanatonaphthalin [German] [ACD/IUPAC Name]
1-naphthyl isothiocyanate
249-976-1 [EINECS]
Naphthalene, 1-isothiocyanato- [ACD/Index Name]
[551-06-4]
1 Naphthylisothiocyanate
1-Isothiocyanatenaphthalene
1-Isothiocyanate-naphthalene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-28260 [DBID]
AIDS020130 [DBID]
AIDS-020130 [DBID]
BRN 0637868 [DBID]
CCRIS 4678 [DBID]
CHEBI:35455 [DBID]
MFCD00003882 [DBID]
N4525_ALDRICH [DBID]
NCGC00091213-01 [DBID]
NSC 89741 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 339.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 167.2±27.1 °C
Index of Refraction: 1.623
Molar Refractivity: 58.5±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1148.58
ACD/KOC (pH 5.5): 5395.90
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1148.58
ACD/KOC (pH 7.4): 5395.90
Polar Surface Area: 44 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 166.0±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) =  4.51
    Log Kow (Exper. database match) =  4.34
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000284  (Modified Grain method)
    MP  (exp database):  58 deg C
    Subcooled liquid VP: 0.000575 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):  10.2
       log Kow used: 4.34 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.63 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1787 mg/L
    Wat Sol (Exper. database match) =  4.63
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.786E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (exp database)
  Log Kaw used:  -2.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6594
   Biowin2 (Non-Linear Model)     :   0.5934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7898  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2186
   Biowin6 (MITI Non-Linear Model):   0.1212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  0.0767 Pa (0.000575 mm Hg)
  Log Koa (Koawin est  ): 6.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-005 
       Octanol/air (Koa) model:  1.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00141 
       Mackay model           :  0.00312 
       Octanol/air (Koa) model:  0.000138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6948 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  859.5
      Log Koc:  2.934 

 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 = 2.642 (BCF = 438.3)
       log Kow used: 4.34 (expkow database)

 Volatilization from Water:
    Henry LC:  7.62E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.85  hours
    Half-Life from Model Lake :      243.4  hours   (10.14 days)

 Removal In Wastewater Treatment:
    Total removal:              48.83  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.42  percent
    Total to Air:                1.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.11            10.8         1000       
   Water     20              360          1000       
   Soil      73.5            720          1000       
   Sediment  5.37            3.24e+003    0          
     Persistence Time: 470 hr




                    

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