ChemSpider 2D Image | debrisoquine | C10H13N3

debrisoquine

  • Molecular FormulaC10H13N3
  • Average mass175.230 Da
  • Monoisotopic mass175.110947 Da
  • ChemSpider ID2860

More details:

Featured data source
The Merck Index Online

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

1131-64-2 [RN]
2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro- [ACD/Index Name]
214-470-1 [EINECS]
3,4-Dihydro-2(1H)-isochinolincarboximidamid [German] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinoléinecarboximidamide [French] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinolinecarboximidamide [ACD/IUPAC Name]
3,4-dihydroisoquinoline-2(1H)-carboximidamide
Debrisoquin
debrisoquina [Spanish] [INN]
debrisoquine [INN] [Wiki]
More...

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

1968 [DBID]
X31CDK040E [DBID]
AIDS156089 [DBID]
AIDS-156089 [DBID]
BPBio1_000577 [DBID]
BSPBio_000523 [DBID]
C13650 [DBID]
CHEMBL169901 [DBID]
D003647 [DBID]
Lopac0_000326 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 309.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 141.1±30.7 °C
Index of Refraction: 1.649
Molar Refractivity: 51.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 53 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 140.8±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) =  1.19
    Log Kow (Exper. database match) =  0.75
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-006  (Modified Grain method)
    MP  (exp database):  278-280 deg C
    Subcooled liquid VP: 0.000827 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):  1.329e+004
       log Kow used: 0.75 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.308E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (exp database)
  Log Kaw used:  -9.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7188
   Biowin2 (Non-Linear Model)     :   0.7498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7371  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1320
   Biowin6 (MITI Non-Linear Model):   0.1125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2052
 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):  0.11 Pa (0.000827 mm Hg)
  Log Koa (Koawin est  ): 10.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-005 
       Octanol/air (Koa) model:  0.00762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000982 
       Mackay model           :  0.00217 
       Octanol/air (Koa) model:  0.379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.4219 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2891
      Log Koc:  3.461 

 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: 0.75 (expkow database)

 Volatilization from Water:
    Henry LC:  4.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.75E+008  hours   (7.29E+006 days)
    Half-Life from Model Lake : 1.909E+009  hours   (7.953E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.55e-005       2.26         1000       
   Water     42.9            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement