ChemSpider 2D Image | 4-Chloro-N,N-dimethyl-5,6,7,8-tetrahydro-2-quinazolinamine | C10H14ClN3

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

  • Molecular FormulaC10H14ClN3
  • Average mass211.691 Da
  • Monoisotopic mass211.087631 Da
  • ChemSpider ID15225757

More details:

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

2-Quinazolinamine, 4-chloro-5,6,7,8-tetrahydro-N,N-dimethyl- [ACD/Index Name]
4-Chlor-N,N-dimethyl-5,6,7,8-tetrahydro-2-chinazolinamin [German] [ACD/IUPAC Name]
4-Chloro-N,N-dimethyl-5,6,7,8-tetrahydro-2-quinazolinamine [ACD/IUPAC Name]
4-Chloro-N,N-diméthyl-5,6,7,8-tétrahydro-2-quinazolinamine [French] [ACD/IUPAC Name]
4-chloro-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
71406-81-0 [RN]
MFCD08059995 [MDL number]
CHEMBRDG-BB 4015981

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 352.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 166.8±30.7 °C
    Index of Refraction: 1.592
    Molar Refractivity: 58.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 475.89
    ACD/KOC (pH 5.5): 2838.51
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 495.60
    ACD/KOC (pH 7.4): 2956.07
    Polar Surface Area: 29 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 172.7±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000421  (Modified Grain method)
    Subcooled liquid VP: 0.00223 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):  33.15
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.45 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.538E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -0.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3684
   Biowin2 (Non-Linear Model)     :   0.0439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1202  (months      )
   Biowin4 (Primary Survey Model) :   2.9519  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0674
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2838
 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):  0.297 Pa (0.00223 mm Hg)
  Log Koa (Koawin est  ): 4.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  3.13E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000364 
       Mackay model           :  0.000807 
       Octanol/air (Koa) model:  2.51E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.5560 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.4
      Log Koc:  2.186 

 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 = 2.059 (BCF = 114.6)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.00728 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.602  hours
    Half-Life from Model Lake :      139.5  hours   (5.811 days)

 Removal In Wastewater Treatment:
    Total removal:              76.21  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     9.90  percent
    Total to Air:               66.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.672           2.55         1000       
   Water     20.5            1.44e+003    1000       
   Soil      76.7            2.88e+003    1000       
   Sediment  2.16            1.3e+004     0          
     Persistence Time: 420 hr

    Click to predict properties on the Chemicalize site


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