InChI=1/C21H26N4O3/c1-28-14-4-11-24(21(27)19-15-22-9-10-23-19)13-8-20(26)25-12-7-17-5-2-3-6-18(17)16-25/h2-3,5-6,9-10,15H,4,7-8,11-14,16H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2785148
Empirical Formula:	C₂₁H₂₆N₄O₃
Molecular Weight:	382.4561
Nominal Mass:	382 Da
Average Mass:	382.4561 Da
Monoisotopic Mass:	382.200491 Da

Systematic Name:

N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide

SMILES:

O=C(c1nccnc1)N(CCCOC)CCC(=O)N3Cc2c(cccc2)CC3 Copy

InChI:

InChI=1/C21H26N4O3/c1-28-14-4-11-24(21(27)19-15-22-9-10-23-19)13-8-20(26)25-12-7-17-5-2-3-6-18(17)16-25/h2-3,5-6,9-10,15H,4,7-8,11-14,16H2,1H3 Copy

InChIKey:

IWMRCUFVRFMUST-UHFFFAOYAH

Std. InChI:

InChI=1S/C21H26N4O3/c1-28-14-4-11-24(21(27)19-15-22-9-10-23-19)13-8-20(26)25-12-7-17-5-2-3-6-18(17)16-25/h2-3,5-6,9-10,15H,4,7-8,11-14,16H2,1H3 Copy

Std. InChIKey:

IWMRCUFVRFMUST-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	0.81	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.81	ACD/LogD (pH 7.4):	0.81
ACD/BCF (pH 5.5):	2.41	ACD/BCF (pH 7.4):	2.41
ACD/KOC (pH 5.5):	65.34	ACD/KOC (pH 7.4):	65.34
#H bond acceptors:	7	#H bond donors:	0
#Freely Rotating Bonds:	8	Polar Surface Area:	75.63 Å²
Index of Refraction:	1.58	Molar Refractivity:	105.61 cm³
Molar Volume:	317 cm³	Polarizability:	41.86 10^-24cm³
Surface Tension:	54.4 dyne/cm	Density:	1.206 g/cm³
Flash Point:	329 °C	Enthalpy of Vaporization:	91.94 kJ/mol
Boiling Point:	620.4 °C at 760 mmHg	Vapour Pressure:	2.58E-15 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-011  (Modified Grain method)
    Subcooled liquid VP: 2.96E-009 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):  555.8
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8985.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -15.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6931
   Biowin2 (Non-Linear Model)     :   0.5270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1620  (months      )
   Biowin4 (Primary Survey Model) :   3.6285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0424
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4237
 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):  3.95E-007 Pa (2.96E-009 mm Hg)
  Log Koa (Koawin est  ): 16.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6 
       Octanol/air (Koa) model:  8.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.1656 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1456
      Log Koc:  3.163 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.586E+014  hours   (6.608E+012 days)
    Half-Life from Model Lake :  1.73E+015  hours   (7.209E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.52e-008       3.28         1000       
   Water     43.4            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

SimBioSys LASSO