ChemSpider 2D Image | 1,2,3,4-Tetrahydroquinazoline | C8H10N2

1,2,3,4-Tetrahydroquinazoline

  • Molecular FormulaC8H10N2
  • Average mass134.178 Da
  • Monoisotopic mass134.084396 Da
  • ChemSpider ID4414717

More details:

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

1,2,3,4-Tetrahydrochinazolin [German] [ACD/IUPAC Name]
1,2,3,4-Tetrahydroquinazoline [ACD/IUPAC Name]
1,2,3,4-Tétrahydroquinazoline [French] [ACD/IUPAC Name]
Quinazoline, 1,2,3,4-tetrahydro- [ACD/Index Name]
1,2,3,4-Tetrahydro-quinazoline
1904-65-0 [RN]
2,3,4,5-Tetrahydro-1H-benzo[e][1,4]diazepine
tetrahydroquinazoline

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

Density: 1.0±0.1 g/cm3
Boiling Point: 274.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 168.6±13.3 °C
Index of Refraction: 1.544
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.02
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 3.79
ACD/KOC (pH 7.4): 84.55
Polar Surface Area: 24 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 128.3±3.0 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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00532  (Modified Grain method)
    Subcooled liquid VP: 0.015 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):  2.985e+005
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0405e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.147E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -5.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6037
   Biowin2 (Non-Linear Model)     :   0.5760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7921  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1854
   Biowin6 (MITI Non-Linear Model):   0.0939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2265
 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):  2 Pa (0.015 mm Hg)
  Log Koa (Koawin est  ): 5.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-005 
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  1.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4387 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.2
      Log Koc:  2.115 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6223  hours   (259.3 days)
    Half-Life from Model Lake : 6.799E+004  hours   (2833 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.17            1.26         1000       
   Water     45.9            360          1000       
   Soil      53.8            720          1000       
   Sediment  0.0869          3.24e+003    0          
     Persistence Time: 355 hr

Click to predict properties on the Chemicalize site


Advertisement