ChemSpider 2D Image | .alpha.-Naphthylthiourea | C11H10N2S

α-Naphthylthiourea

  • Molecular FormulaC11H10N2S
  • Average mass202.275 Da
  • Monoisotopic mass202.056473 Da
  • ChemSpider ID643492

More details:



Featured data source



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

1-(1-Naphthyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(1-Naphthyl)thiourea [ACD/IUPAC Name]
1-(1-Naphtyl)thiourée [French] [ACD/IUPAC Name]
1-Naphthyl-thioharnstoff [German]
1-naphthylthiourea
86-88-4 [RN]
Alphanaphtyl thiouree [French]
a-Naphthylthiocarbamide
a-Naphthylthiourea
Antu [BSI] [ISO]
More...

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

45328_RIEDEL [DBID]
AI3-07550 [DBID]
AIDS114926 [DBID]
AIDS-114926 [DBID]
BRN 0778118 [DBID]
Caswell No. 028 [DBID]
EPA Pesticide Chemical Code 116701 [DBID]
HSDB 1512 [DBID]
NSC 3287 [DBID]
NSC3287 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 377.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 182.1±23.2 °C
Index of Refraction: 1.795
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.09
ACD/KOC (pH 5.5): 254.28
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.09
ACD/KOC (pH 7.4): 254.27
Polar Surface Area: 70 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 74.5±3.0 dyne/cm
Molar Volume: 151.7±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) =  2.13
    Log Kow (Exper. database match) =  1.65
       Exper. Ref:  Govers,H et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-006  (Modified Grain method)
    MP  (exp database):  198 deg C
    Subcooled liquid VP: 7.33E-005 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):  1.692e+004
       log Kow used: 1.65 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  600 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8577 mg/L
    Wat Sol (Exper. database match) =  600.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.730E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (exp database)
  Log Kaw used:  -6.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8614
   Biowin2 (Non-Linear Model)     :   0.9442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7613  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2945
   Biowin6 (MITI Non-Linear Model):   0.1698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3998
 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):  0.00977 Pa (7.33E-005 mm Hg)
  Log Koa (Koawin est  ): 8.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  3.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.00252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.0000 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1329
      Log Koc:  3.123 

 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 = 0.570 (BCF = 3.72)
       log Kow used: 1.65 (expkow database)

 Volatilization from Water:
    Henry LC:  8.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.785E+004  hours   (4077 days)
    Half-Life from Model Lake : 1.068E+006  hours   (4.448E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0433          1.16         1000       
   Water     34.3            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0954          8.1e+003     0          
     Persistence Time: 891 hr




                    

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