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ChemSpider 2D Image | N'-(3-aminophenyl)-N,N-dimethylsulfamide | C8H13N3O2S

N'-(3-aminophenyl)-N,N-dimethylsulfamide

  • Molecular FormulaC8H13N3O2S
  • Average mass215.273 Da
  • Monoisotopic mass215.072845 Da
  • ChemSpider ID484062

More details:

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

57947-00-9 [RN]
Benzene-1,3-diamine, N-dimethylaminosulfonyl-
Diamide N'-(3-aminophényl)-N,N-diméthylsulfurique [French] [ACD/IUPAC Name]
MFCD02625868 [MDL number]
N'-(3-Aminophenyl)-N,N-dimethylschwefeldiamid [German] [ACD/IUPAC Name]
N'-(3-aminophenyl)-N,N-dimethylsulfamide
N'-(3-Aminophenyl)-N,N-dimethylsulfuric diamide [ACD/IUPAC Name]
N1-(dimethylsulfamoyl)benzene-1,3-diamine
Sulfamide, N'-(3-aminophenyl)-N,N-dimethyl- [ACD/Index Name]
(3-aminophenyl)[(dimethylamino)sulfonyl]amine
More...

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

A2545/0108330 [DBID]
TimTec1_003865 [DBID]
ZINC00035131 [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: 372.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 179.2±28.4 °C
Index of Refraction: 1.637
Molar Refractivity: 56.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.56
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.81
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.58
Polar Surface Area: 84 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 156.0±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-006  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  1133
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -8.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4113
   Biowin2 (Non-Linear Model)     :   0.1240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0523
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0174
 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):  0.00676 Pa (5.07E-005 mm Hg)
  Log Koa (Koawin est  ): 9.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000444 
       Octanol/air (Koa) model:  0.00034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0343 
       Octanol/air (Koa) model:  0.0265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.025 (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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.863E+007  hours   (1.193E+006 days)
    Half-Life from Model Lake : 3.124E+008  hours   (1.302E+007 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       0.00042         1.27         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 985 hr

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