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ChemSpider 2D Image | N-{4-[(4-Methyl-2-pyrimidinyl)sulfamoyl]phenyl}decanamide | C21H30N4O3S

N-{4-[(4-Methyl-2-pyrimidinyl)sulfamoyl]phenyl}decanamide

  • Molecular FormulaC21H30N4O3S
  • Average mass418.553 Da
  • Monoisotopic mass418.203857 Da
  • ChemSpider ID3432809

More details:






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

Decanamide, N-[4-[[(4-methyl-2-pyrimidinyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(4-Methyl-2-pyrimidinyl)sulfamoyl]phenyl}decanamid [German] [ACD/IUPAC Name]
N-{4-[(4-Methyl-2-pyrimidinyl)sulfamoyl]phenyl}decanamide [ACD/IUPAC Name]
N-{4-[(4-Méthyl-2-pyrimidinyl)sulfamoyl]phényl}décanamide [French] [ACD/IUPAC Name]
Decanoic acid [4-(4-methyl-pyrimidin-2-ylsulfamoyl)-phenyl]-amide
MFCD01819475
N-(4-{[(4-methylpyrimidin-2-yl)amino]sulfonyl}phenyl)decanamide
N-[4-[(4-METHYLPYRIMIDIN-2-YL)SULFAMOYL]PHENYL]DECANAMIDE
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}decanamide

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

A2056/0086457 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.573
Molar Refractivity: 114.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 6989.16
ACD/KOC (pH 5.5): 19386.01
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 1537.69
ACD/KOC (pH 7.4): 4265.14
Polar Surface Area: 109 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 346.4±3.0 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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-013  (Modified Grain method)
    Subcooled liquid VP: 4.22E-011 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):  0.1654
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.396E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -9.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9215
   Biowin2 (Non-Linear Model)     :   0.8982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0801
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8655
 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):  5.63E-009 Pa (4.22E-011 mm Hg)
  Log Koa (Koawin est  ): 14.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  533 
       Octanol/air (Koa) model:  79.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6501 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.653E+004
      Log Koc:  4.563 

 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 = 2.044 (BCF = 110.6)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.194E+008  hours   (9.141E+006 days)
    Half-Life from Model Lake : 2.393E+009  hours   (9.972E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.159           8.66         1000       
   Water     11.1            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  18.8            8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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