ChemSpider 2D Image | Rimoprogin | C8H7IN2OS

Rimoprogin

  • Molecular FormulaC8H7IN2OS
  • Average mass306.123 Da
  • Monoisotopic mass305.932373 Da
  • ChemSpider ID59220

More details:

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

253-652-5 [EINECS]
2-methylthio-5-(3-iodopropargyloxy)pyrimidine
37750-83-7 [RN]
5-((3-Iodo-2-propynyl)oxy)-2-(methylthio)pyrimidine
5-[(3-Iod-2-propin-1-yl)oxy]-2-(methylsulfanyl)pyrimidin [German] [ACD/IUPAC Name]
5-[(3-Iodo-2-propyn-1-yl)oxy]-2-(methylsulfanyl)pyrimidine [ACD/IUPAC Name]
5-[(3-Iodo-2-propyn-1-yl)oxy]-2-(méthylsulfanyl)pyrimidine [French] [ACD/IUPAC Name]
5-[(3-Iodo-2-propyn-1-yl)oxy]-2-(methylthio)pyrimidine
5-[(3-iodo-2-propynyl)oxy]-2-(methylthio)pyrimidine
5-[(3-Iodoprop-2-yn-1-yl)oxy]-2-(methylsulfanyl)pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Vufb 9244 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 403.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 198.0±23.2 °C
Index of Refraction: 1.670
Molar Refractivity: 61.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.08
ACD/KOC (pH 5.5): 974.14
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.08
ACD/KOC (pH 7.4): 974.14
Polar Surface Area: 60 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 71.2±5.0 dyne/cm
Molar Volume: 164.9±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000118 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):  152.8
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1519 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Propargyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.409E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -6.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7337
   Biowin2 (Non-Linear Model)     :   0.7130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0629
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7697
 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):  0.0157 Pa (0.000118 mm Hg)
  Log Koa (Koawin est  ): 8.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  0.000108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00684 
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.00858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3361 E-12 cm3/molecule-sec
      Half-Life =     0.697 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.369 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000420 E-17 cm3/molecule-sec
      Half-Life =  2728.568 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  250.7
      Log Koc:  2.399 

 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 = 0.985 (BCF = 9.665)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.191E+005  hours   (4963 days)
    Half-Life from Model Lake :   1.3E+006  hours   (5.415E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.0706          16.7         1000       
   Water     20.6            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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