ChemSpider 2D Image | Enviradene | C19H21N3O2S

Enviradene

  • Molecular FormulaC19H21N3O2S
  • Average mass355.454 Da
  • Monoisotopic mass355.135437 Da
  • ChemSpider ID4940174

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-((1-Methylethyl)sulfonyl)-6-(1-phenyl-1-propenyl)-1H-benzimidazol-2-amine
1-(Isopropylsulfonyl)-6-[(1E)-1-phenyl-1-propen-1-yl]-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
1-(Isopropylsulfonyl)-6-[(1E)-1-phenyl-1-propen-1-yl]-1H-benzimidazol-2-amine [ACD/IUPAC Name]
1-(Isopropylsulfonyl)-6-[(1E)-1-phényl-1-propén-1-yl]-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
1H-Benzimidazol-2-amine, 1-[(1-methylethyl)sulfonyl]-6-[(1E)-1-phenyl-1-propen-1-yl]- [ACD/Index Name]
6-[(1E)-1-phenylprop-1-en-1-yl]-1-(propan-2-ylsulfonyl)-1H-benzimidazol-2-amine
80883-55-2 [RN]
9Q79A81839
Enviradene [INN] [USAN]
enviradène [French] [INN]
More...

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

5340 [DBID]
LY 127123 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 556.6±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.4±29.6 °C
Index of Refraction: 1.630
Molar Refractivity: 100.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 165.69
ACD/KOC (pH 5.5): 1349.13
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.86
ACD/KOC (pH 7.4): 1350.50
Polar Surface Area: 86 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 282.8±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-012  (Modified Grain method)
    Subcooled liquid VP: 5.56E-010 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):  8.195
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  335.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -12.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4727
   Biowin2 (Non-Linear Model)     :   0.1046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2314  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4805
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4651
 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):  7.41E-008 Pa (5.56E-010 mm Hg)
  Log Koa (Koawin est  ): 15.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.5 
       Octanol/air (Koa) model:  1.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.3357 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.305 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   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    :  1.157E+005
      Log Koc:  5.063 

 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 = 1.866 (BCF = 73.39)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.435E+010  hours   (3.931E+009 days)
    Half-Life from Model Lake : 1.029E+012  hours   (4.288E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00022         0.14         1000       
   Water     12.1            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.589           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement