ChemSpider 2D Image | 3,4-Dihydroisoquinoline | C9H9N

3,4-Dihydroisoquinoline

  • Molecular FormulaC9H9N
  • Average mass131.174 Da
  • Monoisotopic mass131.073502 Da
  • ChemSpider ID69165

More details:

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

221-769-0 [EINECS]
3,4-Dihydroisochinolin [German] [ACD/IUPAC Name]
3,4-Dihydroisoquinoléine [French] [ACD/IUPAC Name]
3,4-Dihydroisoquinoline [ACD/IUPAC Name]
3230-65-7 [RN]
Isoquinoline, 3,4-dihydro- [ACD/Index Name]
MFCD00033714 [MDL number]
"3,4-DIHYDROISOQUINOLINE"|"3,4-DIHYDROISOQUINOLINE"
[3230-65-7] [RN]
4-(Diethylamino)-3-methyl-2-butanol [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC3007 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 241.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 91.6±22.6 °C
Index of Refraction: 1.587
Molar Refractivity: 42.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 16.37
ACD/KOC (pH 5.5): 189.71
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.78
ACD/KOC (pH 7.4): 542.04
Polar Surface Area: 12 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 124.9±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.128  (Modified Grain method)
    Subcooled liquid VP: 0.143 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):  128.9
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.714E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -2.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7398
   Biowin2 (Non-Linear Model)     :   0.8485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8344  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3090
   Biowin6 (MITI Non-Linear Model):   0.3998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2456
 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):  19.1 Pa (0.143 mm Hg)
  Log Koa (Koawin est  ): 5.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-007 
       Octanol/air (Koa) model:  6.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-006 
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  5.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0681 E-12 cm3/molecule-sec
      Half-Life =     1.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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 = 1.868 (BCF = 73.86)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000191 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4.68  hours
    Half-Life from Model Lake :      147.1  hours   (6.129 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.31  percent
    Total to Air:                7.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.73            25.5         1000       
   Water     19.7            360          1000       
   Soil      76.9            720          1000       
   Sediment  0.634           3.24e+003    0          
     Persistence Time: 429 hr

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