ChemSpider 2D Image | 1,3-Dimethyl-2,4-dioxo-N-(2,4,4-trimethyl-2-pentanyl)-1,2,3,4-tetrahydro-5-pyrimidinesulfonamide | C14H25N3O4S

1,3-Dimethyl-2,4-dioxo-N-(2,4,4-trimethyl-2-pentanyl)-1,2,3,4-tetrahydro-5-pyrimidinesulfonamide

  • Molecular FormulaC14H25N3O4S
  • Average mass331.431 Da
  • Monoisotopic mass331.156586 Da
  • ChemSpider ID11083251

More details:

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

1,3-Dimethyl-2,4-dioxo-N-(2,4,4-trimethyl-2-pentanyl)-1,2,3,4-tetrahydro-5-pyrimidinesulfonamide [ACD/IUPAC Name]
1,3-Diméthyl-2,4-dioxo-N-(2,4,4-triméthyl-2-pentanyl)-1,2,3,4-tétrahydro-5-pyrimidinesulfonamide [French] [ACD/IUPAC Name]
1,3-Dimethyl-2,4-dioxo-N-(2,4,4-trimethyl-2-pentanyl)-1,2,3,4-tetrahydro-5-pyrimidinsulfonamid [German] [ACD/IUPAC Name]
5-Pyrimidinesulfonamide, 1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-N-(1,1,3,3-tetramethylbutyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 419.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.3±31.5 °C
Index of Refraction: 1.545
Molar Refractivity: 85.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.89
ACD/KOC (pH 5.5): 424.14
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.39
ACD/KOC (pH 7.4): 417.66
Polar Surface Area: 95 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 268.9±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-010  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  0.5581
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  427.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.563E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -10.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2219
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0425  (months      )
   Biowin4 (Primary Survey Model) :   3.0627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0802
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4369
 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):  4.2E-006 Pa (3.15E-008 mm Hg)
  Log Koa (Koawin est  ): 14.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  40.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6136 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.435 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  361.5
      Log Koc:  2.558 

 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 = 2.100 (BCF = 126)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.663E+009  hours   (6.929E+007 days)
    Half-Life from Model Lake : 1.814E+010  hours   (7.558E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.000123        10.2         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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