Found 1 result

Search term: VJPFOXARDAFIMI-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-benzoyl-N'-(6-methoxy-3-pyridinyl)thiourea | C14H13N3O2S

N-benzoyl-N'-(6-methoxy-3-pyridinyl)thiourea

  • Molecular FormulaC14H13N3O2S
  • Average mass287.337 Da
  • Monoisotopic mass287.072845 Da
  • ChemSpider ID742493

More details:

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

Benzamide, N-[[(6-methoxy-3-pyridinyl)amino]thioxomethyl]- [ACD/Index Name]
N-[(6-Methoxy-3-pyridinyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
N-[(6-Methoxy-3-pyridinyl)carbamothioyl]benzamide [ACD/IUPAC Name]
N-[(6-Méthoxy-3-pyridinyl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
N-benzoyl-N'-(6-methoxy-3-pyridinyl)thiourea
1-benzoyl-3-(6-methoxypyridin-3-yl)thiourea
96938-52-2 [RN]
MFCD01567439 [MDL number]
MS-7714
N-(((6-METHOXY(3-PYRIDYL))AMINO)THIOXOMETHYL)BENZAMIDE
More...

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

AO-990/15068024 [DBID]
ZINC00384218 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.675
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.72
ACD/KOC (pH 5.5): 283.02
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.23
ACD/KOC (pH 7.4): 245.33
Polar Surface Area: 95 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 215.8±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-009  (Modified Grain method)
    Subcooled liquid VP: 8.68E-008 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):  57.18
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.472E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -11.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1365
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2055  (months      )
   Biowin4 (Primary Survey Model) :   3.9073  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3385
   Biowin6 (MITI Non-Linear Model):   0.1039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1054
 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):  1.16E-005 Pa (8.68E-008 mm Hg)
  Log Koa (Koawin est  ): 14.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  100 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1090 E-12 cm3/molecule-sec
      Half-Life =     0.708 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113.1
      Log Koc:  2.053 

 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 = 1.469 (BCF = 29.42)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.513E+010  hours   (1.047E+009 days)
    Half-Life from Model Lake : 2.741E+011  hours   (1.142E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       3.06e-006       17           1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.194           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

Click to predict properties on the Chemicalize site


Advertisement