ChemSpider 2D Image | 4-Chloro-5,6,7,8-tetrahydro-2-quinazolinamine | C8H10ClN3

4-Chloro-5,6,7,8-tetrahydro-2-quinazolinamine

  • Molecular FormulaC8H10ClN3
  • Average mass183.638 Da
  • Monoisotopic mass183.056320 Da
  • ChemSpider ID11328204

More details:

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

111896-77-6 [RN]
2-Quinazolinamine, 4-chloro-5,6,7,8-tetrahydro- [ACD/Index Name]
4-Chlor-5,6,7,8-tetrahydro-2-chinazolinamin [German] [ACD/IUPAC Name]
4-Chloro-5,6,7,8-tetrahydro-2-quinazolinamine [ACD/IUPAC Name]
4-Chloro-5,6,7,8-tétrahydro-2-quinazolinamine [French] [ACD/IUPAC Name]
4-Chloro-5,6,7,8-tetrahydroquinazolin-2-amine
4-chloro-5,6,7,8-tetrahydro-quinazolin-2-ylamine
MFCD13689131 [MDL number]

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

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 401.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 196.9±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 48.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.31
    ACD/KOC (pH 5.5): 489.55
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.61
    ACD/KOC (pH 7.4): 493.28
    Polar Surface Area: 52 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 136.9±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000186  (Modified Grain method)
    Subcooled liquid VP: 0.0013 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):  396
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  542.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.135E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -2.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3533
   Biowin2 (Non-Linear Model)     :   0.0857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3021  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1720  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0577
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3276
 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):  0.173 Pa (0.0013 mm Hg)
  Log Koa (Koawin est  ): 4.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  1.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000625 
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  9.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1651 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.12
      Log Koc:  1.950 

 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 = 1.216 (BCF = 16.46)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.000162 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6.28  hours
    Half-Life from Model Lake :      182.1  hours   (7.589 days)

 Removal In Wastewater Treatment:
    Total removal:              10.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                7.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.924           7.98         1000       
   Water     21.1            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.17            8.1e+003     0          
     Persistence Time: 638 hr

    Click to predict properties on the Chemicalize site


    Advertisement