ChemSpider 2D Image | 5-pyrimidinesulfonamide, N-cyclopropyl-2,4-dihydroxy-6-methyl- | C8H11N3O4S

5-pyrimidinesulfonamide, N-cyclopropyl-2,4-dihydroxy-6-methyl-

  • Molecular FormulaC8H11N3O4S
  • Average mass245.256 Da
  • Monoisotopic mass245.047028 Da
  • ChemSpider ID616139

More details:

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

5-Pyrimidinesulfonamide, N-cyclopropyl-1,2,3,4-tetrahydro-6-methyl-2,4-dioxo- [ACD/Index Name]
5-pyrimidinesulfonamide, N-cyclopropyl-2,4-dihydroxy-6-methyl-
N-Cyclopropyl-6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinesulfonamide [ACD/IUPAC Name]
N-Cyclopropyl-6-méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinesulfonamide [French] [ACD/IUPAC Name]
N-Cyclopropyl-6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinsulfonamid [German] [ACD/IUPAC Name]
442660-62-0 [RN]
5-[(cyclopropylamino)sulfonyl]-6-methyl-1,3-dihydropyrimidine-2,4-dione
6-Methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-sulfonic acid cyclopropylamide
N-cyclopropyl-2,4-dihydroxy-6-methylpyrimidine-5-sulfonamide
N-cyclopropyl-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide
More...

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

A2808/0118728 [DBID]
ZINC00093092 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.622
Molar Refractivity: 54.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.60
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.09
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.02
Polar Surface Area: 113 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 154.5±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-011  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  159.5
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8691e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -12.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6308
   Biowin2 (Non-Linear Model)     :   0.3837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0348
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5559
 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):  1.32E-006 Pa (9.89E-009 mm Hg)
  Log Koa (Koawin est  ): 13.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28 
       Octanol/air (Koa) model:  5.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8384 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.967 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.334 (BCF = 2.156)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.112E+010  hours   (1.713E+009 days)
    Half-Life from Model Lake : 4.485E+011  hours   (1.869E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.52e-005       7.04         1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

Click to predict properties on the Chemicalize site


Advertisement