ChemSpider 2D Image | 2-Naphthylthiourea&nb | C11H10N2S

2-Naphthylthiourea&nb

  • Molecular FormulaC11H10N2S
  • Average mass202.275 Da
  • Monoisotopic mass202.056473 Da
  • ChemSpider ID2107138

More details:

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

1-(2-Naphthyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Naphthyl)thiourea [ACD/IUPAC Name]
1-(2-Naphtyl)thiourée [French] [ACD/IUPAC Name]
1-(naphthalen-2-yl)thiourea
222-242-8 [EINECS]
2-Naphthylthiourea&nb
3394-04-5 [RN]
N-2-Naphthalenylthiourea
Thiourea, N-2-naphthalenyl- [ACD/Index Name]
(naphthalen-2-yl)thiourea
More...

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

AI3-24027 [DBID]
BRN 0778343 [DBID]
CBDivE_002776 [DBID]
CCRIS 4693 [DBID]
ZINC02140950 [DBID]

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

    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

 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):  6.61E-006  (Modified Grain method)
    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):  6612
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8577 mg/L

 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]:  2.661E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -6.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.589
      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  ): 8.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  9.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.00756 

 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    :  1302
      Log Koc:  3.115 

 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 = 0.938 (BCF = 8.676)
       log Kow used: 2.13 (estimated)

 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:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.0356          1.16         1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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