ChemSpider 2D Image | CHEMBRDG-BB 5674922 | C17H18N2O2

CHEMBRDG-BB 5674922

  • Molecular FormulaC17H18N2O2
  • Average mass282.337 Da
  • Monoisotopic mass282.136841 Da
  • ChemSpider ID757828

More details:






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

[(2,2-dimethyl-1,2-dihydrobenzo[f]isoquinolin-4-yl)amino]acetic acid
307924-32-9 [RN]
CHEMBRDG-BB 5674922
Glycine, N-(1,2-dihydro-2,2-dimethylbenz[f]isoquinolin-4-yl)- [ACD/Index Name]
N-(2,2-Dimethyl-1,2-dihydrobenzo[f]isochinolin-4-yl)glycin [German] [ACD/IUPAC Name]
N-(2,2-Diméthyl-1,2-dihydrobenzo[f]isoquinoléin-4-yl)glycine [French] [ACD/IUPAC Name]
N-(2,2-Dimethyl-1,2-dihydrobenzo[f]isoquinolin-4-yl)glycine [ACD/IUPAC Name]
({2,2-DIMETHYL-1H-BENZO[F]ISOQUINOLIN-4-YL}AMINO)ACETIC ACID
2-((2,2-Dimethyl-1,2-dihydrobenzo[f]isoquinolin-4-yl)amino)acetic acid
2-({2,2-DIMETHYL-1H,2H-BENZO[F]ISOQUINOLIN-4-YL}AMINO)ACETIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0078146 [DBID]
ZINC04023160 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 535.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 277.7±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 81.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.37
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.76
Polar Surface Area: 62 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 228.4±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-008  (Modified Grain method)
    Subcooled liquid VP: 5.63E-007 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):  1.508
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.735E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -10.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5566
   Biowin2 (Non-Linear Model)     :   0.1819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1648
   Biowin6 (MITI Non-Linear Model):   0.0462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1389
 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):  7.51E-005 Pa (5.63E-007 mm Hg)
  Log Koa (Koawin est  ): 12.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.04 
       Octanol/air (Koa) model:  1.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.591 
       Mackay model           :  0.762 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.6170 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8324
      Log Koc:  3.920 

 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: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.943E+008  hours   (3.726E+007 days)
    Half-Life from Model Lake : 9.757E+009  hours   (4.065E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       2.87e-005       1.94         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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