ChemSpider 2D Image | (1-Cyano-9,10-dimethoxy-6,7-dihydro-2H-pyrimido[6,1-a]isoquinolin-3(4H)-yl)acetic acid | C17H19N3O4

(1-Cyano-9,10-dimethoxy-6,7-dihydro-2H-pyrimido[6,1-a]isoquinolin-3(4H)-yl)acetic acid

  • Molecular FormulaC17H19N3O4
  • Average mass329.350 Da
  • Monoisotopic mass329.137543 Da
  • ChemSpider ID2406162

More details:

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

(1-Cyan-9,10-dimethoxy-6,7-dihydro-2H-pyrimido[6,1-a]isochinolin-3(4H)-yl)essigsäure [German] [ACD/IUPAC Name]
(1-Cyano-9,10-dimethoxy-6,7-dihydro-2H-pyrimido[6,1-a]isoquinolin-3(4H)-yl)acetic acid [ACD/IUPAC Name]
2H-Pyrimido[6,1-a]isoquinoline-3(4H)-acetic acid, 1-cyano-6,7-dihydro-9,10-dimethoxy- [ACD/Index Name]
Acide (1-cyano-9,10-diméthoxy-6,7-dihydro-2H-pyrimido[6,1-a]isoquinoléin-3(4H)-yl)acétique [French] [ACD/IUPAC Name]
2-{1-cyano-9,10-dimethoxy-2H,3H,4H,6H,7H-pyrimido[4,3-a]isoquinolin-3-yl}acetic acid
cid_3154106

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

BAS 06489240 [DBID]
ChemDiv3_005884 [DBID]
MLS000120558 [DBID]
SMR000097414 [DBID]
ZINC02463755 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 567.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 296.9±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 85.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 19.11
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 237.7±5.0 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) =  -2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-013  (Modified Grain method)
    Subcooled liquid VP: 4E-010 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):  7144
       log Kow used: -2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.244E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.66  (KowWin est)
  Log Kaw used:  -14.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8784
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0529  (months      )
   Biowin4 (Primary Survey Model) :   3.2026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2761
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5767
 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):  5.33E-008 Pa (4E-010 mm Hg)
  Log Koa (Koawin est  ): 11.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.2 
       Octanol/air (Koa) model:  0.0995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.0096 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.682500 E-17 cm3/molecule-sec
      Half-Life =     1.679 Days (at 7E11 mol/cm3)
      Half-Life =     40.299 Hrs
   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    :  112.6
      Log Koc:  2.051 

 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: -2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.05E+012  hours   (3.354E+011 days)
    Half-Life from Model Lake : 8.781E+013  hours   (3.659E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.66e-006       1.46         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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