ChemSpider 2D Image | MFCD00395562 | C18H13N3OS

MFCD00395562

  • Molecular FormulaC18H13N3OS
  • Average mass319.380 Da
  • Monoisotopic mass319.077942 Da
  • ChemSpider ID689590

More details:

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

1-(1,3-Benzothiazol-2-yl)-3-(1-naphthyl)harnstoff [German] [ACD/IUPAC Name]
1-(1,3-Benzothiazol-2-yl)-3-(1-naphthyl)urea [ACD/IUPAC Name]
1-(1,3-Benzothiazol-2-yl)-3-(1-naphtyl)urée [French] [ACD/IUPAC Name]
1-(Benzo[d]thiazol-2-yl)-3-(naphthalen-1-yl)urea
26135-13-7 [RN]
MFCD00395562
N-(1,3-BENZOTHIAZOL-2-YL)-N'-(1-NAPHTHYL)UREA
Urea, N-2-benzothiazolyl-N'-1-naphthalenyl- [ACD/Index Name]
N-1,3-benzothiazol-2-yl-N'-1-naphthylurea

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

BIM-0014231.P001 [DBID]
CBMicro_014372 [DBID]
ZINC00287665 [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: 1.833
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1335.63
ACD/KOC (pH 5.5): 5994.90
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 768.33
ACD/KOC (pH 7.4): 3448.58
Polar Surface Area: 82 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 75.3±3.0 dyne/cm
Molar Volume: 220.8±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-011  (Modified Grain method)
    Subcooled liquid VP: 4.36E-009 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):  0.03429
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.603E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -13.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5955
   Biowin2 (Non-Linear Model)     :   0.1785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4934  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1476
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2136
 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):  5.81E-007 Pa (4.36E-009 mm Hg)
  Log Koa (Koawin est  ): 18.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.16 
       Octanol/air (Koa) model:  9.38E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.079E+005
      Log Koc:  5.706 

 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 = 3.204 (BCF = 1600)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+012  hours   (5.79E+010 days)
    Half-Life from Model Lake : 1.516E+013  hours   (6.316E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       1.37e-006       1.28         1000       
   Water     7.79            900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 2.3e+003 hr

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