ChemSpider 2D Image | Aterian | C7H10N4O2S

Aterian

  • Molecular FormulaC7H10N4O2S
  • Average mass214.245 Da
  • Monoisotopic mass214.052444 Da
  • ChemSpider ID5133

More details:



Featured data source



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

2-(4-aminophenyl)sulfonylguanidine
200-345-9 [EINECS]
4-Amino-N-(aminoiminomethyl)benzenesulfonamide
4-Amino-N-carbamimidoylbenzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-carbamimidoylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-carbamimidoylbenzolsulfonamid [German] [ACD/IUPAC Name]
4-Amino-N-guanylbenzenesulfonamide
57-67-0 [RN]
61116-95-8 [RN]
Aterian [Wiki]
More...

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

15XQ8043FN [DBID]
2695326 [DBID]
423 [DBID]
A 307 [DBID]
MFCD00038136 [DBID]
46818_RIEDEL [DBID]
57-67-0 26002-80-2 [DBID]
57-67-0 26002-80-2; 26046-85-5 [DBID]
57-67-0 26002-80-226046-85-5 [DBID]
A0400/0018450 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 426.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.5±29.3 °C
Index of Refraction: 1.695
Molar Refractivity: 50.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.22
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.04
ACD/LogD (pH 7.4): -0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.04
Polar Surface Area: 130 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 77.6±7.0 dyne/cm
Molar Volume: 132.1±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) =  -0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-007  (Modified Grain method)
    Subcooled liquid VP: 9.28E-006 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):  2.587e+005
       log Kow used: -0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.337E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.99  (KowWin est)
  Log Kaw used:  -13.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4118
   Biowin2 (Non-Linear Model)     :   0.1256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5908  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0501
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  0.00124 Pa (9.28E-006 mm Hg)
  Log Koa (Koawin est  ): 12.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  0.608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0805 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0144 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.6
      Log Koc:  2.109 

 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: -0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.485E+011  hours   (3.535E+010 days)
    Half-Life from Model Lake : 9.256E+012  hours   (3.857E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.57e-008       3.95         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement