ChemSpider 2D Image | N-[(6-Hydroxy-1-naphthyl)carbamothioyl]-3,4-dimethoxybenzamide | C20H18N2O4S

N-[(6-Hydroxy-1-naphthyl)carbamothioyl]-3,4-dimethoxybenzamide

  • Molecular FormulaC20H18N2O4S
  • Average mass382.433 Da
  • Monoisotopic mass382.098724 Da
  • ChemSpider ID1667833

More details:

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

Benzamide, N-[[(6-hydroxy-1-naphthalenyl)amino]thioxomethyl]-3,4-dimethoxy- [ACD/Index Name]
N-[(6-Hydroxy-1-naphthyl)carbamothioyl]-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-[(6-Hydroxy-1-naphthyl)carbamothioyl]-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-[(6-Hydroxy-1-naphtyl)carbamothioyl]-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
1-(3,4-Dimethoxy-benzoyl)-3-(6-hydroxy-naphthalen-1-yl)-thiourea
831240-14-3 [RN]
AC1M31ZJ
AGN-PC-0KDPWH
AKOS000454922
AUCJHGXELXJHJD-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02877834 [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: 1.713
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 100.67
    ACD/KOC (pH 5.5): 942.80
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 64.61
    ACD/KOC (pH 7.4): 605.02
    Polar Surface Area: 112 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 279.2±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-014  (Modified Grain method)
    Subcooled liquid VP: 4.43E-012 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):  8.331
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.946E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -16.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3654
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1858  (months      )
   Biowin4 (Primary Survey Model) :   3.9008  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3571
   Biowin6 (MITI Non-Linear Model):   0.0766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8809
 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):  5.91E-010 Pa (4.43E-012 mm Hg)
  Log Koa (Koawin est  ): 19.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E+003 
       Octanol/air (Koa) model:  1.95E+007 
   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 = 224.2558 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 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    :  9025
      Log Koc:  3.955 

 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 = 2.234 (BCF = 171.3)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.754E+014  hours   (2.397E+013 days)
    Half-Life from Model Lake : 6.277E+015  hours   (2.615E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       3.39e-006       1.14         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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