InChI=1/C14H18N2/c1-3-9-15-11-13-7-5-6-8-14(13)16(12-15)10-4-2/h3-8H,1-2,9-12H2

Inherent Properties, Identifiers and References

ChemSpider ID:	3429638
Empirical Formula:	C₁₄H₁₈N₂
Molecular Weight:	214.3061
Nominal Mass:	214 Da
Average Mass:	214.3061 Da
Monoisotopic Mass:	214.146999 Da

Systematic Name:

1,3-diprop-2-en-1-yl-1,2,3,4-tetrahydroquinazoline

SMILES:

c1ccc2c(c1)CN(CN2C\C=C)C\C=C Copy

InChI:

InChI=1/C14H18N2/c1-3-9-15-11-13-7-5-6-8-14(13)16(12-15)10-4-2/h3-8H,1-2,9-12H2 Copy

InChIKey:

AGMWQIOMJVGNAS-UHFFFAOYAU

Std. InChI:

InChI=1S/C14H18N2/c1-3-9-15-11-13-7-5-6-8-14(13)16(12-15)10-4-2/h3-8H,1-2,9-12H2 Copy

Std. InChIKey:

AGMWQIOMJVGNAS-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.74	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.04	ACD/LogD (pH 7.4):	2.72
ACD/BCF (pH 5.5):	14.22	ACD/BCF (pH 7.4):	67.88
ACD/KOC (pH 5.5):	147.19	ACD/KOC (pH 7.4):	702.51
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	6.48 Å²
Index of Refraction:	1.543	Molar Refractivity:	68.31 cm³
Molar Volume:	216.7 cm³	Polarizability:	27.08 10^-24cm³
Surface Tension:	34.1 dyne/cm	Density:	0.988 g/cm³
Flash Point:	134.8 °C	Enthalpy of Vaporization:	55.68 kJ/mol
Boiling Point:	315.6 °C at 760 mmHg	Vapour Pressure:	0.000434 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000296  (Modified Grain method)
    Subcooled liquid VP: 0.00133 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):  1006
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  940.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.297E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -3.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2350
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2160  (months      )
   Biowin4 (Primary Survey Model) :   2.9625  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0378
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2119
 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):  0.177 Pa (0.00133 mm Hg)
  Log Koa (Koawin est  ): 6.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-005 
       Octanol/air (Koa) model:  7.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000611 
       Mackay model           :  0.00135 
       Octanol/air (Koa) model:  5.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.9903 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.063 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2499
      Log Koc:  3.398 

 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 = 1.619 (BCF = 41.62)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      102.4  hours   (4.269 days)
    Half-Life from Model Lake :       1240  hours   (51.68 days)

 Removal In Wastewater Treatment:
    Total removal:               6.22  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.64  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0214          0.602        1000       
   Water     15.9            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.407           1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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