ChemSpider 2D Image | SB-277,011-A | C28H30N4O

SB-277,011-A

  • Molecular FormulaC28H30N4O
  • Average mass438.564 Da
  • Monoisotopic mass438.241974 Da
  • ChemSpider ID4470626

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

4-Quinolinecarboxamide, N-[4-[2-(6-cyano-3,4-dihydro-2(1H)-isoquinolinyl)ethyl]cyclohexyl]- [ACD/Index Name]
N-{4-[2-(6-Cyan-3,4-dihydro-2(1H)-isochinolinyl)ethyl]cyclohexyl}-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-{4-[2-(6-Cyano-3,4-dihydro-2(1H)-isoquinoléinyl)éthyl]cyclohexyl}-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-{4-[2-(6-Cyano-3,4-dihydro-2(1H)-isoquinolinyl)ethyl]cyclohexyl}-4-quinolinecarboxamide [ACD/IUPAC Name]
N-{4-[2-(6-Cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl]cyclohexyl}quinoline-4-carboxamide
SB-277,011-A [Wiki]
215803-78-4 [RN]
215804-67-4 [RN]
MFCD08690601
N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-4-quinolinecarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SB 277011 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 679.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 364.6±31.5 °C
Index of Refraction: 1.656
Molar Refractivity: 130.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 17.27
ACD/KOC (pH 5.5): 65.29
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 830.04
ACD/KOC (pH 7.4): 3137.06
Polar Surface Area: 69 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 355.0±5.0 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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-015  (Modified Grain method)
    Subcooled liquid VP: 3.36E-012 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):  0.03428
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.862E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -16.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9053
   Biowin2 (Non-Linear Model)     :   0.9220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7637  (months      )
   Biowin4 (Primary Survey Model) :   2.9987  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2943
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2638
 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):  4.48E-010 Pa (3.36E-012 mm Hg)
  Log Koa (Koawin est  ): 22.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E+003 
       Octanol/air (Koa) model:  2.59E+009 
   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 = 137.0287 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.937 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    :  1.305E+006
      Log Koc:  6.115 

 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 = 3.308 (BCF = 2032)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.27E+015  hours   (1.362E+014 days)
    Half-Life from Model Lake : 3.567E+016  hours   (1.486E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       7.28e-007       1.87         1000       
   Water     5.29            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  25.3            1.3e+004     0          
     Persistence Time: 3.79e+003 hr

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