ChemSpider 2D Image | MFCD01408612 | C15H12N4O2S

MFCD01408612

  • Molecular FormulaC15H12N4O2S
  • Average mass312.346 Da
  • Monoisotopic mass312.068085 Da
  • ChemSpider ID615011

More details:

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

4-Méthoxybenzènecarbothioate de S-(1-phényl-1H-tétrazol-5-yle) [French] [ACD/IUPAC Name]
4-Methoxy-thiobenzoic acid S-(1-phenyl-1H-tetrazol-5-yl) ester
Benzenecarbothioic acid, 4-methoxy-, S-(1-phenyl-1H-tetrazol-5-yl) ester [ACD/Index Name]
MFCD01408612
S-(1-phenyl-1H-tetraazol-5-yl) 4-methoxybenzenecarbothioate
S-(1-Phenyl-1H-tetrazol-5-yl) 4-methoxybenzenecarbothioate [ACD/IUPAC Name]
S-(1-Phenyl-1H-tetrazol-5-yl)-4-methoxybenzolcarbothioat [German] [ACD/IUPAC Name]
4-methoxyphenyl 1-phenyl(1,2,3,4-tetraazol-5-ylthio) ketone
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
S-(1-phenyl-1H-tetrazol-5-yl) 4-methoxybenzothioate

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

BAS 00890294 [DBID]
IFLab1_004134 [DBID]
ZINC00090505 [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: 533.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.6±30.7 °C
Index of Refraction: 1.678
Molar Refractivity: 87.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.26
ACD/KOC (pH 5.5): 948.64
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.26
ACD/KOC (pH 7.4): 948.64
Polar Surface Area: 95 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 230.9±7.0 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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-009  (Modified Grain method)
    Subcooled liquid VP: 2.77E-007 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):  87.3
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.189E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -11.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8588
   Biowin2 (Non-Linear Model)     :   0.9322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0525
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2938
 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):  3.69E-005 Pa (2.77E-007 mm Hg)
  Log Koa (Koawin est  ): 14.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0812 
       Octanol/air (Koa) model:  26.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.746 
       Mackay model           :  0.867 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8828 E-12 cm3/molecule-sec
      Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.233E+004
      Log Koc:  4.510 

 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 = 1.172 (BCF = 14.84)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.719E+010  hours   (7.162E+008 days)
    Half-Life from Model Lake : 1.875E+011  hours   (7.813E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       2.6e-006        10.3         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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