ChemSpider 2D Image | N~2~-(3,4-Dichlorophenyl)-N~4~-(2-furylmethyl)-2,4-quinazolinediamine | C19H14Cl2N4O

N2-(3,4-Dichlorophenyl)-N4-(2-furylmethyl)-2,4-quinazolinediamine

  • Molecular FormulaC19H14Cl2N4O
  • Average mass385.247 Da
  • Monoisotopic mass384.054474 Da
  • ChemSpider ID1177080

More details:

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

2,4-Quinazolinediamine, N2-(3,4-dichlorophenyl)-N4-(2-furanylmethyl)- [ACD/Index Name]
N2-(3,4-Dichlorophenyl)-N4-(2-furylmethyl)-2,4-quinazolinediamine [ACD/IUPAC Name]
N2-(3,4-Dichlorophényl)-N4-(2-furylméthyl)-2,4-quinazolinediamine [French] [ACD/IUPAC Name]
N2-(3,4-Dichlorophenyl)-N4-(2-furylmethyl)quinazoline-2,4-diamine
N2-(3,4-Dichlorphenyl)-N4-(2-furylmethyl)-2,4-chinazolindiamin [German] [ACD/IUPAC Name]
N*2*-(3,4-Dichloro-phenyl)-N*4*-furan-2-ylmethyl-quinazoline-2,4-diamine
N2-(3,4-dichlorophenyl)-N4-(furan-2-ylmethyl)quinazoline-2,4-diamine

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

ZINC01305475 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 576.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.1±32.9 °C
Index of Refraction: 1.738
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 150.82
ACD/KOC (pH 5.5): 373.91
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 5055.87
ACD/KOC (pH 7.4): 12534.23
Polar Surface Area: 63 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 262.9±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-010  (Modified Grain method)
    Subcooled liquid VP: 1.64E-008 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):  0.02969
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.527E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -9.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2682
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6647  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7445  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7105
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4857
 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):  2.19E-006 Pa (1.64E-008 mm Hg)
  Log Koa (Koawin est  ): 15.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37 
       Octanol/air (Koa) model:  849 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.2945 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.282 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.183E+005
      Log Koc:  5.503 

 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 = 3.902 (BCF = 7988)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.7E+008  hours   (7.083E+006 days)
    Half-Life from Model Lake : 1.855E+009  hours   (7.727E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.000501        0.943        1000       
   Water     1.26            4.32e+003    1000       
   Soil      59.7            8.64e+003    1000       
   Sediment  39.1            3.89e+004    0          
     Persistence Time: 1.23e+004 hr

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