ChemSpider 2D Image | 9-(Dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile | C19H17N5OS

9-(Dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile

  • Molecular FormulaC19H17N5OS
  • Average mass363.436 Da
  • Monoisotopic mass363.115387 Da
  • ChemSpider ID9648777

More details:

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

9-(Dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]chinazolin-7-carbonitril [German] [ACD/IUPAC Name]
9-(Dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile [ACD/IUPAC Name]
9-(Diméthylamino)-2-[(3-hydroxyphényl)amino]-5,6-dihydrothiéno[3,4-h]quinazoline-7-carbonitrile [French] [ACD/IUPAC Name]
Thieno[3,4-h]quinazoline-7-carbonitrile, 9-(dimethylamino)-5,6-dihydro-2-[(3-hydroxyphenyl)amino]- [ACD/Index Name]
EK7
erk000499

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

Density: 1.4±0.1 g/cm3
Boiling Point: 678.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 364.1±34.3 °C
Index of Refraction: 1.728
Molar Refractivity: 100.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 430.08
ACD/KOC (pH 5.5): 2670.46
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 427.42
ACD/KOC (pH 7.4): 2653.99
Polar Surface Area: 113 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 87.7±5.0 dyne/cm
Molar Volume: 251.1±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-013  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  0.06756
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0056752 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.224E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -13.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6677
   Biowin2 (Non-Linear Model)     :   0.6046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8306  (months      )
   Biowin4 (Primary Survey Model) :   2.7644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5452
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3157
 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):  1.87E-008 Pa (1.4E-010 mm Hg)
  Log Koa (Koawin est  ): 17.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  161 
       Octanol/air (Koa) model:  1.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.9672 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.896E+004
      Log Koc:  4.591 

 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 = 2.461 (BCF = 289.1)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.544E+012  hours   (6.433E+010 days)
    Half-Life from Model Lake : 1.684E+013  hours   (7.017E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       3.31e-005       1.25         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

Click to predict properties on the Chemicalize site


Advertisement