ChemSpider 2D Image | 1-[2-(3-Isopropenylphenyl)-2-propanyl]-3-(2-phenylethyl)urea | C21H26N2O

1-[2-(3-Isopropenylphenyl)-2-propanyl]-3-(2-phenylethyl)urea

  • Molecular FormulaC21H26N2O
  • Average mass322.444 Da
  • Monoisotopic mass322.204498 Da
  • ChemSpider ID676047

More details:






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

1-(2-Phenylethyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
1-[2-(3-Isopropenylphenyl)-2-propanyl]-3-(2-phenylethyl)harnstoff [German] [ACD/IUPAC Name]
1-[2-(3-Isopropenylphenyl)-2-propanyl]-3-(2-phenylethyl)urea [ACD/IUPAC Name]
1-[2-(3-Isopropénylphényl)-2-propanyl]-3-(2-phényléthyl)urée [French] [ACD/IUPAC Name]
Urea, N-[1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl]-N'-(2-phenylethyl)- [ACD/Index Name]
1-(2-phenylethyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
1-[1-(3-Isopropenyl-phenyl)-1-methyl-ethyl]-3-phenethyl-urea
1-PHENETHYL-3-[2-(3-PROP-1-EN-2-YLPHENYL)PROPAN-2-YL]UREA
325742-21-0 [RN]
N-[1-(3-isopropenylphenyl)-1-methylethyl]-N'-(2-phenylethyl)urea

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

BAS 01218203 [DBID]
BIM-0005259.P001 [DBID]
CBMicro_005136 [DBID]
EU-0004457 [DBID]
ZINC00258283 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 527.4±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 172.6±27.2 °C
Index of Refraction: 1.556
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2322.86
ACD/KOC (pH 5.5): 8932.97
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2322.85
ACD/KOC (pH 7.4): 8932.90
Polar Surface Area: 41 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 310.4±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-009  (Modified Grain method)
    Subcooled liquid VP: 3.55E-007 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):  0.1484
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.124E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -9.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5929
   Biowin2 (Non-Linear Model)     :   0.2855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2216  (months      )
   Biowin4 (Primary Survey Model) :   3.1654  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0982
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6204
 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):  4.73E-005 Pa (3.55E-007 mm Hg)
  Log Koa (Koawin est  ): 14.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0634 
       Octanol/air (Koa) model:  111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.696 
       Mackay model           :  0.835 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.6133 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.871 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.197E+005
      Log Koc:  5.505 

 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 = 3.615 (BCF = 4119)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.867E+007  hours   (2.028E+006 days)
    Half-Life from Model Lake :  5.31E+008  hours   (2.212E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.000267        1.31         1000       
   Water     3.67            1.44e+003    1000       
   Soil      58.4            2.88e+003    1000       
   Sediment  37.9            1.3e+004     0          
     Persistence Time: 4.46e+003 hr




                    

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