ChemSpider 2D Image | Diazald | C8H10N2O3S

Diazald

  • Molecular FormulaC8H10N2O3S
  • Average mass214.242 Da
  • Monoisotopic mass214.041214 Da
  • ChemSpider ID6376

More details:



Featured data source



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

201-252-6 [EINECS]
80-11-5 [RN]
Benzenesulfonic acid, 4-methyl-, 1-methyl-2-oxohydrazide [ACD/Index Name]
Diazald [Wiki]
K3089966LA
N,4-Dimethyl-N-nitrosobenzenesulfonamide [ACD/IUPAC Name]
N,4-Diméthyl-N-nitrosobenzènesulfonamide [French] [ACD/IUPAC Name]
N,4-Dimethyl-N-nitrosobenzolsulfonamid [German] [ACD/IUPAC Name]
N-Methyl-N-nitroso-p-toluenesulfonamide
N-methyl-N-nitrosotoluene-p-sulfonamide
More...

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

AI3-52479 [DBID]
BRN 2214345 [DBID]
D28000_ALDRICH [DBID]
HSDB 5234 [DBID]
NSC 313 [DBID]
NSC313 [DBID]
NSC5290 [DBID]
ZINC03875532 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 320.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 147.6±25.9 °C
Index of Refraction: 1.573
Molar Refractivity: 54.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.98
ACD/KOC (pH 5.5): 75.98
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.98
ACD/KOC (pH 7.4): 75.98
Polar Surface Area: 75 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 164.2±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) =  0.92
    Log Kow (Exper. database match) =  0.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-005  (Modified Grain method)
    MP  (exp database):  60 deg C
    Subcooled liquid VP: 5.59E-005 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):  1.18e+004
       log Kow used: 0.58 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  658.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.307E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (exp database)
  Log Kaw used:  -5.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7002
   Biowin2 (Non-Linear Model)     :   0.6326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1495
   Biowin6 (MITI Non-Linear Model):   0.0546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0030
 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):  0.00745 Pa (5.59E-005 mm Hg)
  Log Koa (Koawin est  ): 5.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000403 
       Octanol/air (Koa) model:  1.8E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0143 
       Mackay model           :  0.0312 
       Octanol/air (Koa) model:  1.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4891 E-12 cm3/molecule-sec
      Half-Life =     4.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1109
      Log Koc:  3.045 

 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: 0.58 (expkow database)

 Volatilization from Water:
    Henry LC:  1.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6749  hours   (281.2 days)
    Half-Life from Model Lake : 7.375E+004  hours   (3073 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            103          1000       
   Water     46.7            900          1000       
   Soil      52              1.8e+003     1000       
   Sediment  0.0929          8.1e+003     0          
     Persistence Time: 811 hr




                    

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