ChemSpider 2D Image | 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide | C27H29N3O4S

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide

  • Molecular FormulaC27H29N3O4S
  • Average mass491.602 Da
  • Monoisotopic mass491.187866 Da
  • ChemSpider ID1080928

More details:

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

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
4-(3,4-Dihydro-2(1H)-isochinolinylmethyl)-N-[4-(4-morpholinylsulfonyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-(3,4-Dihydro-2(1H)-isoquinoléinylméthyl)-N-[4-(4-morpholinylsulfonyl)phényl]benzamide [French] [ACD/IUPAC Name]
4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide [ACD/IUPAC Name]
Benzamide, 4-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]-N-[4-(4-morpholinylsulfonyl)phenyl]- [ACD/Index Name]
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-morpholinosulfonylphenyl)benzamide
4-(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(morpholine-4-sulfonyl)-phenyl]-benzamide
4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-[4-(morpholin-4-ylsulfonyl)phenyl]benzamide
700856-28-6 [RN]

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

MLS000580544 [DBID]
SMR000199432 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.653
    Molar Refractivity: 135.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 7.26
    ACD/KOC (pH 5.5): 42.22
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 272.85
    ACD/KOC (pH 7.4): 1587.61
    Polar Surface Area: 87 Å2
    Polarizability: 53.9±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 370.9±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-016  (Modified Grain method)
    Subcooled liquid VP: 2.35E-013 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):  0.5175
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -17.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2257
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7202  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9776  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6770
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9456
 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):  3.13E-011 Pa (2.35E-013 mm Hg)
  Log Koa (Koawin est  ): 21.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E+004 
       Octanol/air (Koa) model:  4.85E+008 
   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 = 182.9984 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.815E+004
      Log Koc:  4.893 

 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 = 2.181 (BCF = 151.6)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.909E+016  hours   (7.954E+014 days)
    Half-Life from Model Lake : 2.083E+017  hours   (8.677E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       1.03e-006       1.4          1000       
   Water     4.37            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.926           3.89e+004    0          
     Persistence Time: 7.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement