ChemSpider 2D Image | 1-{4-[(6,7-Dimethoxy-3,4-dihydro-1-isoquinolinyl)methyl]phenyl}-3-(2,4-dimethoxyphenyl)urea | C27H29N3O5

1-{4-[(6,7-Dimethoxy-3,4-dihydro-1-isoquinolinyl)methyl]phenyl}-3-(2,4-dimethoxyphenyl)urea

  • Molecular FormulaC27H29N3O5
  • Average mass475.536 Da
  • Monoisotopic mass475.210724 Da
  • ChemSpider ID3608163

More details:

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

1-{4-[(6,7-Dimethoxy-3,4-dihydro-1-isochinolinyl)methyl]phenyl}-3-(2,4-dimethoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-{4-[(6,7-Diméthoxy-3,4-dihydro-1-isoquinoléinyl)méthyl]phényl}-3-(2,4-diméthoxyphényl)urée [French] [ACD/IUPAC Name]
1-{4-[(6,7-Dimethoxy-3,4-dihydro-1-isoquinolinyl)methyl]phenyl}-3-(2,4-dimethoxyphenyl)urea [ACD/IUPAC Name]
Urea, N-[4-[(3,4-dihydro-6,7-dimethoxy-1-isoquinolinyl)methyl]phenyl]-N'-(2,4-dimethoxyphenyl)- [ACD/Index Name]
({4-[(6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl]phenyl}amino)-N-(2,4-dimethoxyphenyl)carboxamide
1-(4-((6,7-DIMETHOXY(3,4-DIHYDROISOQUINOLYL))METHYL)PHENYL)-3-(2,4-DIMETHOXYPHENYL)UREA
1-{4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl}-3-(2,4-dimethoxyphenyl)urea
1024082-05-0 [RN]
MFCD03839432 [MDL number]
MS-9437

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.5±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 131.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 126.36
ACD/KOC (pH 5.5): 676.04
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 683.88
ACD/KOC (pH 7.4): 3658.89
Polar Surface Area: 90 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 386.6±7.0 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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-014  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  0.001115
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8338e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.285E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -15.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1581
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7661  (months      )
   Biowin4 (Primary Survey Model) :   3.3331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0622
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0074
 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):  1.64E-009 Pa (1.23E-011 mm Hg)
  Log Koa (Koawin est  ): 22.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+003 
       Octanol/air (Koa) model:  1.11E+010 
   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 = 206.7649 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 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    :  4.975E+006
      Log Koc:  6.697 

 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 = 4.677 (BCF = 4.758e+004)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.474E+014  hours   (1.031E+013 days)
    Half-Life from Model Lake : 2.699E+015  hours   (1.125E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       1.59e-006       1.24         1000       
   Water     1.3             1.44e+003    1000       
   Soil      43.1            2.88e+003    1000       
   Sediment  55.6            1.3e+004     0          
     Persistence Time: 6.1e+003 hr

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