ChemSpider 2D Image | MFCD01683154 | C8H12N2O2S

MFCD01683154

  • Molecular FormulaC8H12N2O2S
  • Average mass200.258 Da
  • Monoisotopic mass200.061951 Da
  • ChemSpider ID70809

More details:






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

225-198-8 [EINECS]
4710-17-2 [RN]
Diamide N,N-diméthyl-N'-phénylsulfurique [French] [ACD/IUPAC Name]
MFCD01683154
N,N-Dimethyl-N'-phenylschwefeldiamid [German] [ACD/IUPAC Name]
N,N-dimethyl-N'-phenylsulfamide
N,N-Dimethyl-N'-phenylsulfuric diamide [ACD/IUPAC Name]
Sulfamide, N,N-dimethyl-N'-phenyl- [ACD/Index Name]
(dimethylsulfamoylamino)benzene
[(dimethylamino)sulfonyl]phenylamine
More...

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

BAS 02256469 [DBID]
BRN 2805076 [DBID]
Maybridge1_005058 [DBID]
ZINC00171076 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 304.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 137.6±23.2 °C
Index of Refraction: 1.597
Molar Refractivity: 52.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.65
ACD/KOC (pH 5.5): 87.64
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.94
ACD/KOC (pH 7.4): 46.56
Polar Surface Area: 58 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 153.7±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000107  (Modified Grain method)
    Subcooled liquid VP: 0.000556 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):  4561
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7524 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.182E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -5.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7803
   Biowin2 (Non-Linear Model)     :   0.8770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7786  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1583
   Biowin6 (MITI Non-Linear Model):   0.0681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4180
 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):  0.0741 Pa (0.000556 mm Hg)
  Log Koa (Koawin est  ): 6.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E-005 
       Octanol/air (Koa) model:  9.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00146 
       Mackay model           :  0.00323 
       Octanol/air (Koa) model:  7.98E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1876 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.42
      Log Koc:  1.900 

 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 = 0.184 (BCF = 1.528)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9749  hours   (406.2 days)
    Half-Life from Model Lake : 1.065E+005  hours   (4436 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  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       0.524           5.68         1000       
   Water     39.9            360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0827          3.24e+003    0          
     Persistence Time: 411 hr




                    

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