ChemSpider 2D Image | N'-Isopropyl-N-(phenylsulfonyl)benzenecarboximidamide | C16H18N2O2S

N'-Isopropyl-N-(phenylsulfonyl)benzenecarboximidamide

  • Molecular FormulaC16H18N2O2S
  • Average mass302.391 Da
  • Monoisotopic mass302.108887 Da
  • ChemSpider ID476324

More details:






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

Benzenecarboximidamide, N'-(1-methylethyl)-N-(phenylsulfonyl)- [ACD/Index Name]
N'-Isopropyl-N-(phenylsulfonyl)benzenecarboximidamide [ACD/IUPAC Name]
N'-Isopropyl-N-(phénylsulfonyl)benzènecarboximidamide [French] [ACD/IUPAC Name]
N'-Isopropyl-N-(phenylsulfonyl)benzolcarboximidamid [German] [ACD/IUPAC Name]
(1Z)-2-[(methylethyl)amino]-2-phenyl-1-(phenylsulfonyl)-1-azaethene
(E)-N'-(benzenesulfonyl)-N-(propan-2-yl)benzenecarboximidamide
(E)-N-(BENZENESULFONYL)-N`-(PROPAN-2-YL)BENZENECARBOXIMIDAMIDE
(E)-N-(BENZENESULFONYL)-N`-ISOPROPYLBENZENECARBOXIMIDAMIDE
(E)-N`-(BENZENESULFONYL)-N-(PROPAN-2-YL)BENZENECARBOXIMIDAMIDE
(E)-N`-(BENZENESULFONYL)-N-ISOPROPYLBENZENECARBOXIMIDAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0005692.P001 [DBID]
CBMicro_005558 [DBID]
ZINC04460056 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 443.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 222.2±24.0 °C
Index of Refraction: 1.578
Molar Refractivity: 86.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 91.20
ACD/KOC (pH 5.5): 734.92
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 4.06
ACD/KOC (pH 7.4): 32.73
Polar Surface Area: 67 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 261.2±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-008  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  4.973
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.241E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -6.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8598
   Biowin2 (Non-Linear Model)     :   0.9099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1552
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0068
 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):  0.000235 Pa (1.76E-006 mm Hg)
  Log Koa (Koawin est  ): 10.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.0063 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.316 
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  0.335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9872 E-12 cm3/molecule-sec
      Half-Life =     1.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.129E+004
      Log Koc:  4.910 

 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 = 2.346 (BCF = 221.9)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+005  hours   (4882 days)
    Half-Life from Model Lake : 1.278E+006  hours   (5.326E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.0844          36.7         1000       
   Water     11.5            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  2.47            8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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