ChemSpider 2D Image | 1-(1-Naphthyl)-3-phenylthiourea | C17H14N2S

1-(1-Naphthyl)-3-phenylthiourea

  • Molecular FormulaC17H14N2S
  • Average mass278.371 Da
  • Monoisotopic mass278.087769 Da
  • ChemSpider ID723274

More details:

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

1-(1-Naphthyl)-3-phenylthioharnstoff [German] [ACD/IUPAC Name]
1-(1-Naphthyl)-3-phenylthiourea [ACD/IUPAC Name]
1-(1-Naphtyl)-3-phénylthiourée [French] [ACD/IUPAC Name]
24775-57-3 [RN]
Thiourea, N-1-naphthalenyl-N'-phenyl- [ACD/Index Name]
(naphthylamino)(phenylamino)methane-1-thione
1-(NAPHTHALEN-1-YL)-3-PHENYL-2-THIOUREA
1-(NAPHTHALEN-1-YL)-3-PHENYLTHIOUREA
1-(α-Naphthyl)-3-phenyl-2-thiourea
1-naphthalen-1-yl-3-phenylthiourea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/32755055 [DBID]
BAS 00039115 [DBID]
BRN 2129048 [DBID]
NCIOpen2_007244 [DBID]
NSC 105172 [DBID]
NSC105172 [DBID]
ZINC00349216 [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: 442.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 221.1±24.0 °C
    Index of Refraction: 1.795
    Molar Refractivity: 90.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 488.07
    ACD/KOC (pH 5.5): 2924.29
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 488.02
    ACD/KOC (pH 7.4): 2923.98
    Polar Surface Area: 56 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 69.1±3.0 dyne/cm
    Molar Volume: 211.8±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-006 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):  2.92
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.315E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -6.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9533
   Biowin2 (Non-Linear Model)     :   0.9720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1092
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6588
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 11.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  0.0314 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  0.715 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.6580 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9357
      Log Koc:  3.971 

 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 = 2.680 (BCF = 478.5)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.083E+005  hours   (8678 days)
    Half-Life from Model Lake : 2.272E+006  hours   (9.468E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.0252          1.06         1000       
   Water     13.5            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  7.87            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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