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Search term: MF = 'C_{14}H_{13}N_{5}O_{5}S'
ChemSpider 2D Image | N-{4-[(Diaminomethylene)sulfamoyl]phenyl}-3-nitrobenzamide | C14H13N5O5S

N-{4-[(Diaminomethylene)sulfamoyl]phenyl}-3-nitrobenzamide

  • Molecular FormulaC14H13N5O5S
  • Average mass363.349 Da
  • Monoisotopic mass363.063751 Da
  • ChemSpider ID1680265

More details:

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

Benzamide, N-[4-[[(diaminomethylene)amino]sulfonyl]phenyl]-3-nitro- [ACD/Index Name]
N-{4-[(Diaminomethylen)sulfamoyl]phenyl}-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-{4-[(Diaminomethylene)sulfamoyl]phenyl}-3-nitrobenzamide [ACD/IUPAC Name]
N-{4-[(Diaminométhylène)sulfamoyl]phényl}-3-nitrobenzamide [French] [ACD/IUPAC Name]
N-(4-{[(diaminomethylene)amino]sulfonyl}phenyl)-3-nitrobenzamide
N-(4-{[(DIAMINOMETHYLIDENE)AMINO]SULFONYL}PHENYL)-3-NITROBENZAMIDE
N-[4-(CARBAMIMIDAMIDOSULFONYL)PHENYL]-3-NITROBENZAMIDE
N-{4-[(DIAMINOMETHYLIDENE)AMINOSULFONYL]PHENYL}-3-NITROBENZAMIDE

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

BIM-0005601.P001 [DBID]
CBMicro_005509 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.705
Molar Refractivity: 88.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 49.77
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.65
ACD/KOC (pH 7.4): 49.77
Polar Surface Area: 182 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 76.7±7.0 dyne/cm
Molar Volume: 226.9±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-013  (Modified Grain method)
    Subcooled liquid VP: 6.11E-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):  217.7
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  852.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.536E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -18.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4797
   Biowin2 (Non-Linear Model)     :   0.1226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1724  (months      )
   Biowin4 (Primary Survey Model) :   3.4206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3640
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7093
 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):  8.15E-009 Pa (6.11E-011 mm Hg)
  Log Koa (Koawin est  ): 20.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  368 
       Octanol/air (Koa) model:  3.31E+007 
   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 =  44.8768 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.860 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    :  1203
      Log Koc:  3.080 

 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 = 0.187 (BCF = 1.537)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.359E+017  hours   (1.816E+016 days)
    Half-Life from Model Lake : 4.756E+018  hours   (1.982E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       6.83e-010       5.72         1000       
   Water     41.2            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

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