ChemSpider 2D Image | Butyl [4-(2-pyrimidinylsulfamoyl)phenyl]carbamate | C15H18N4O4S

Butyl [4-(2-pyrimidinylsulfamoyl)phenyl]carbamate

  • Molecular FormulaC15H18N4O4S
  • Average mass350.393 Da
  • Monoisotopic mass350.104889 Da
  • ChemSpider ID1273608

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

[4-(2-Pyrimidinylsulfamoyl)phényl]carbamate de butyle [French] [ACD/IUPAC Name]
Butyl [4-(2-pyrimidinylsulfamoyl)phenyl]carbamate [ACD/IUPAC Name]
Butyl [4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamate
butyl 4-[(2-pyrimidinylamino)sulfonyl]phenylcarbamate
Butyl-[4-(2-pyrimidinylsulfamoyl)phenyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[4-[(2-pyrimidinylamino)sulfonyl]phenyl]-, butyl ester [ACD/Index Name]
370852-92-9 [RN]
butoxy-N-{4-[(pyrimidin-2-ylamino)sulfonyl]phenyl}carboxamide
butyl (4-(N-(pyrimidin-2-yl)sulfamoyl)phenyl)carbamate
butyl {4-[(2-pyrimidinylamino)sulfonyl]phenyl}carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/15339409 [DBID]
ZINC01770713 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.611
    Molar Refractivity: 88.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 32.60
    ACD/KOC (pH 5.5): 403.89
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 3.06
    ACD/KOC (pH 7.4): 37.87
    Polar Surface Area: 119 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 67.8±3.0 dyne/cm
    Molar Volume: 254.0±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-010  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  175
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -9.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7687
   Biowin2 (Non-Linear Model)     :   0.7081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6765  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8049  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1676
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1513
 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):  6.07E-006 Pa (4.55E-008 mm Hg)
  Log Koa (Koawin est  ): 11.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.0912 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3954 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1192
      Log Koc:  3.076 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.101E-003  L/mol-sec
  Kb Half-Life at pH 8:      19.952  years  
  Kb Half-Life at pH 7:     199.523  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.695 (BCF = 4.95)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.579E+008  hours   (1.074E+007 days)
    Half-Life from Model Lake : 2.813E+009  hours   (1.172E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.00121         11.5         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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