InChI=1/C27H33N3O5/c1-32-23-13-17-10-11-28-22(20(17)15-25(23)34-3)12-18-14-24(33-2)26(35-4)16-21(18)30-27(31)29-19-8-6-5-7-9-19/h10-11,13-16,19H,5-9,12H2,1-4H3,(H2,29,30,31)

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Inherent Properties, Identifiers and References

ChemSpider ID:	1398089
Empirical Formula:	C₂₇H₃₃N₃O₅
Molecular Weight:	479.568
Nominal Mass:	479 Da
Average Mass:	479.568 Da
Monoisotopic Mass:	479.242021 Da

Systematic Name:

1-cyclohexyl-3-[2-[(6,7-dimethoxy-1-isoquinolyl)methyl]-4,5-dimethoxy-phenyl]urea

SMILES:

O=C(NC1CCCCC1)Nc2cc(OC)c(OC)cc2Cc4nccc3cc(OC)c(OC)cc34

InChI:

InChI=1/C27H33N3O5/c1-32-23-13-17-10-11-28-22(20(17)15-25(23)34-3)12-18-14-24(33-2)26(35-4)16-21(18)30-27(31)29-19-8-6-5-7-9-19/h10-11,13-16,19H,5-9,12H2,1-4H3,(H2,29,30,31)

InChIKey:

DVFQJBPQHMIAFN-UHFFFAOYAQ

Original Reference(s)

Data Source	External ID(s)
ChemDB	4564799
DiscoveryGate	1776315
PubChem	1776315

Predicted Properties

LogP:	ACD/LogP: 4.72 XLogP: 3.70	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.91	ACD/LogD (pH 7.4):	4.69
ACD/BCF (pH 5.5):	351.96	ACD/BCF (pH 7.4):	2116.4
ACD/KOC (pH 5.5):	1363.48	ACD/KOC (pH 7.4):	8198.89
#H bond acceptors:	8	#H bond donors:	2
#Freely Rotating Bonds:	8	Polar Surface Area:	73.36 Å²
Index of Refraction:	1.612	Molar Refractivity:	134.67 cm³
Molar Volume:	387.2 cm³	Polarizability:	53.38 10^-24cm³
Surface Tension:	56.4 dyne/cm	Density:	1.23 g/cm³
Flash Point:	329.9 °C	Enthalpy of Vaporization:	92.13 kJ/mol
Boiling Point:	621.9 °C at 760 mmHg	Vapour Pressure:	2.19E-15 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-014  (Modified Grain method)
    Subcooled liquid VP: 8.47E-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):  0.0397
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.289E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -17.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1015
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8320  (months      )
   Biowin4 (Primary Survey Model) :   3.3958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1726
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0251
 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):  1.13E-009 Pa (8.47E-012 mm Hg)
  Log Koa (Koawin est  ): 22.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+003 
       Octanol/air (Koa) model:  7.4E+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 = 365.4389 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.074 Min
   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    :  7.652E+005
      Log Koc:  5.884 

 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 = 3.255 (BCF = 1800)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+016  hours   (4.77E+014 days)
    Half-Life from Model Lake : 1.249E+017  hours   (5.204E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       8.53e-008       0.702        1000       
   Water     5.59            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  23.1            1.3e+004     0          
     Persistence Time: 3.68e+003 hr