ChemSpider 2D Image | N-(2-(N-Formyl-N-(3-(4-chlorophenyl)-2-propenyl)amino)ethyl)-5-isoquinolinesulfonamide | C21H20ClN3O3S

N-(2-(N-Formyl-N-(3-(4-chlorophenyl)-2-propenyl)amino)ethyl)-5-isoquinolinesulfonamide

  • Molecular FormulaC21H20ClN3O3S
  • Average mass429.920 Da
  • Monoisotopic mass429.091400 Da
  • ChemSpider ID4943724

  • Double-bond stereo - Double-bond stereo

More details:

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

5-Isoquinolinesulfonamide, N-[2-[[(2E)-3-(4-chlorophenyl)-2-propen-1-yl]formylamino]ethyl]- [ACD/Index Name]
Formamide, N-(3-(4-chlorophenyl)-2-propenyl)-N-(2-((5-isoquinolinylsulfonyl)amino)ethyl)-
N-(2-(N-Formyl-N-(3-(4-chlorophenyl)-2-propenyl)amino)ethyl)-5-isoquinolinesulfonamide
N-(2-{[(2E)-3-(4-Chlorophényl)-2-propén-1-yl](formyl)amino}éthyl)-5-isoquinoléinesulfonamide [French] [ACD/IUPAC Name]
N-(2-{[(2E)-3-(4-Chlorophenyl)-2-propen-1-yl](formyl)amino}ethyl)-5-isoquinolinesulfonamide [ACD/IUPAC Name]
N-(2-{[(2E)-3-(4-Chlorphenyl)-2-propen-1-yl](formyl)amino}ethyl)-5-isochinolinsulfonamid [German] [ACD/IUPAC Name]
130964-32-8 [RN]
N-(2-(N-FORMYL-N-(3-(4-CHLOROPHENYL)-2-ALLYL)AMINO)ETHYL)-5-ISOQUINOLINESULFONAMIDE
N-(3-(4-Chlorophenyl)allyl)-N-(2-(isoquinoline-5-sulfonamido)ethyl)formamide

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

H 85 [DBID]
H-85 [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: 708.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 382.0±35.7 °C
Index of Refraction: 1.648
Molar Refractivity: 116.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.08
ACD/KOC (pH 5.5): 709.62
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.00
ACD/KOC (pH 7.4): 719.15
Polar Surface Area: 88 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 318.8±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-013  (Modified Grain method)
    Subcooled liquid VP: 7.57E-011 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):  7.63
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -15.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5706
   Biowin2 (Non-Linear Model)     :   0.0816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9883  (months      )
   Biowin4 (Primary Survey Model) :   3.2676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1913
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1574
 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):  1.01E-008 Pa (7.57E-011 mm Hg)
  Log Koa (Koawin est  ): 18.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  297 
       Octanol/air (Koa) model:  5.92E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.5611 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 112.1611 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.228 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.144 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  3.897E+005
      Log Koc:  5.591 

 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 = 1.479 (BCF = 30.15)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.767E+014  hours   (7.363E+012 days)
    Half-Life from Model Lake : 1.928E+015  hours   (8.032E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       7.52e-007       1.53         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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