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Search term: 41840-29-3 (Found by approved synonym)
ChemSpider 2D Image | MFCD00006081 | C15H16N2O3S

MFCD00006081

  • Molecular FormulaC15H16N2O3S
  • Average mass304.364 Da
  • Monoisotopic mass304.088165 Da
  • ChemSpider ID90916

More details:

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

(4-Methoxyphenyl)methyl (4,6-dimethylpyrimidin-2-ylthio)formate
255-563-7 [EINECS]
41840-29-3 [RN]
4-Methoxybenzyl S-(4,6-dimethylpyrimidin-2-yl)thiolcarbonate
Carbonothioate de S-(4,6-diméthyl-2-pyrimidinyle) et de O-(4-méthoxybenzyle) [French] [ACD/IUPAC Name]
Carbonothioic acid, S-(4,6-dimethyl-2-pyrimidinyl) O-[(4-methoxyphenyl)methyl] ester [ACD/Index Name]
MFCD00006081
S-(4,6-Dimethyl-2-pyrimidinyl) O-(4-methoxybenzyl) carbonothioate [ACD/IUPAC Name]
S-(4,6-Dimethyl-2-pyrimidinyl) O-[(4-methoxyphenyl)methyl] carbonothioate
S-(4,6-Dimethyl-2-pyrimidinyl)-O-(4-methoxybenzyl)carbonothioat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M5387_SIGMA [DBID]
NSC332547 [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: 488.9±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.5±29.3 °C
Index of Refraction: 1.597
Molar Refractivity: 81.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 200.21
ACD/KOC (pH 5.5): 1545.27
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 200.21
ACD/KOC (pH 7.4): 1545.28
Polar Surface Area: 87 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 240.0±5.0 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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-007  (Modified Grain method)
    Subcooled liquid VP: 4.48E-006 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):  11.32
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.802E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -6.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8439
   Biowin2 (Non-Linear Model)     :   0.8898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3187  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0706
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2935
 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):  0.000597 Pa (4.48E-006 mm Hg)
  Log Koa (Koawin est  ): 10.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00502 
       Octanol/air (Koa) model:  0.00367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7815 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1465
      Log Koc:  3.166 

 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 = 2.014 (BCF = 103.2)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.888E+005  hours   (7867 days)
    Half-Life from Model Lake :  2.06E+006  hours   (8.583E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.0421          8.34         1000       
   Water     12.4            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.941           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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