PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid | C17H17NO2

4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID657065

More details:






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

4-(3,4-Dihydro-2(1H)-isochinolinylmethyl)benzoesäure [German] [ACD/IUPAC Name]
4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid [ACD/IUPAC Name]
Acide 4-(3,4-dihydro-2(1H)-isoquinoléinylméthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]- [ACD/Index Name]
MFCD00976439 [MDL number]
333357-96-3 [RN]
4-((3,4-Dihydroisoquinolin-2(1H)-yl)methyl)benzoic acid
4-(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-benzoic acid
4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)benzoic acid
CHEMBRDG-BB 5262466
More...

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

BAS 00794487 [DBID]
ZINC00201330 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 435.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 217.2±25.4 °C
Index of Refraction: 1.635
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 7.63
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.11
Polar Surface Area: 41 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 218.2±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-008  (Modified Grain method)
    Subcooled liquid VP: 2.79E-006 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):  17.66
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.649E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -10.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6465
   Biowin2 (Non-Linear Model)     :   0.4973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1274
   Biowin6 (MITI Non-Linear Model):   0.0594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9931
 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):  0.000372 Pa (2.79E-006 mm Hg)
  Log Koa (Koawin est  ): 13.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00806 
       Octanol/air (Koa) model:  9.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.226 
       Mackay model           :  0.392 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.4221 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4657
      Log Koc:  3.668 

 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: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.108E+008  hours   (1.712E+007 days)
    Half-Life from Model Lake : 4.482E+009  hours   (1.867E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       2.37e-005       2.48         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.94            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement