ChemSpider 2D Image | N-(2-hydroxyphenyl)-N'-(1-naphthoyl)thiourea | C18H14N2O2S

N-(2-hydroxyphenyl)-N'-(1-naphthoyl)thiourea

  • Molecular FormulaC18H14N2O2S
  • Average mass322.381 Da
  • Monoisotopic mass322.077606 Da
  • ChemSpider ID719658

More details:

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

1-Naphthalenecarboxamide, N-[[(2-hydroxyphenyl)amino]thioxomethyl]- [ACD/Index Name]
N-(2-hydroxyphenyl)-N'-(1-naphthoyl)thiourea
N-[(2-Hydroxyphényl)carbamothioyl]-1-naphtamide [French] [ACD/IUPAC Name]
N-[(2-Hydroxyphenyl)carbamothioyl]-1-naphthamid [German] [ACD/IUPAC Name]
N-[(2-Hydroxyphenyl)carbamothioyl]-1-naphthamide [ACD/IUPAC Name]
1-(2-Hydroxy-phenyl)-3-(naphthalene-1-carbonyl)-thiourea
1-(2-HYDROXYPHENYL)-3-(NAPHTHALENE-1-CARBONYL)THIOUREA
364749-28-0 [RN]
AC1LGMF6
AGN-PC-0JWLHB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00342069 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.770
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 150.93
    ACD/KOC (pH 5.5): 1259.98
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 99.36
    ACD/KOC (pH 7.4): 829.46
    Polar Surface Area: 93 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 74.9±3.0 dyne/cm
    Molar Volume: 231.2±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-013  (Modified Grain method)
    Subcooled liquid VP: 9.52E-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):  9.561
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.050E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -13.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1302
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4347  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8332  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1609
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2687
 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):  1.27E-008 Pa (9.52E-011 mm Hg)
  Log Koa (Koawin est  ): 17.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  236 
       Octanol/air (Koa) model:  1.53E+005 
   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 =  79.9313 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 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    :  2977
      Log Koc:  3.474 

 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 = 2.507 (BCF = 321.4)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.851E+012  hours   (7.711E+010 days)
    Half-Life from Model Lake : 2.019E+013  hours   (8.413E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       6.02e-005       3.21         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.67            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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