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Search term: MF = 'C_{12}H_{14}N_{4}O_{3}S'

ChemSpider 2D Image | Sulfacytine | C12H14N4O3S

Sulfacytine

  • Molecular FormulaC12H14N4O3S
  • Average mass294.330 Da
  • Monoisotopic mass294.078674 Da
  • ChemSpider ID5131

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

17784-12-2 [RN]
2891
4-Amino-N-(1-ethyl-1,2-dihydro-2-oxo-4-pyrimidinyl)benzenesulfonamide
4-Amino-N-(1-ethyl-2-oxo-1,2-dihydro-4-pyrimidinyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(1-éthyl-2-oxo-1,2-dihydro-4-pyrimidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(1-ethyl-2-oxo-1,2-dihydro-4-pyrimidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Amino-N-(1-ethyl-2-oxo-1,2-dihydropyrimidin-4-yl)benzenesulfonamide
Benzenesulfonamide, 4-amino-N-(1-ethyl-1,2-dihydro-2-oxo-4-pyrimidinyl)- [ACD/Index Name]
N'-(1-Ethyl-1,2-dihydro-2-oxo-4-pyrimidinyl)sulfanilamide
N-Sulfanilyl-1-ethylcytosine
More...

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

CI 636 [DBID]
CI-636 [DBID]
CL 636 [DBID]
D02519 [DBID]
HSDB 3272 [DBID]
NSC 356717 [DBID]
NSC356717 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 496.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.2±29.3 °C
Index of Refraction: 1.664
Molar Refractivity: 75.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.49
ACD/LogD (pH 5.5): -2.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 61.9±7.0 dyne/cm
Molar Volume: 202.5±7.0 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) =  -0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-009  (Modified Grain method)
    MP  (exp database):  166.5 deg C
    Subcooled liquid VP: 7.42E-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):  2732
       log Kow used: -0.73 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1750 mg/L (37 deg C)
        Exper. Ref:  MERCK INDEX (1996); pH 5

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38682 mg/L
    Wat Sol (Exper. database match) =  1750.00
       Exper. Ref:  MERCK INDEX (1996); pH 5

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.657E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.73  (KowWin est)
  Log Kaw used:  -12.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3737
   Biowin2 (Non-Linear Model)     :   0.0440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2261
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0241
 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):  9.89E-006 Pa (7.42E-008 mm Hg)
  Log Koa (Koawin est  ): 11.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.303 
       Octanol/air (Koa) model:  0.185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8511 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.075 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): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3824
      Log Koc:  3.583 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.658E+011  hours   (6.906E+009 days)
    Half-Life from Model Lake : 1.808E+012  hours   (7.534E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.8e-007        4.04         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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