ChemSpider 2D Image | 1-Cyclopropyl-2-iodobenzene | C9H9I

1-Cyclopropyl-2-iodobenzene

  • Molecular FormulaC9H9I
  • Average mass244.072 Da
  • Monoisotopic mass243.974884 Da
  • ChemSpider ID10416118

More details:

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

1-Cyclopropyl-2-iodbenzol [German] [ACD/IUPAC Name]
1-Cyclopropyl-2-iodobenzene [ACD/IUPAC Name]
1-Cyclopropyl-2-iodobenzène [French] [ACD/IUPAC Name]
Benzene, 1-cyclopropyl-2-iodo- [ACD/Index Name]
1-CYCLOPROPYL-2-IODOBENZENE|1-CYCLOPROPYL-2-IODOBENZENE
2-Hydroxy-6-methylnicotinonitrile [ACD/IUPAC Name]
4241-27-4 [RN]
57807-29-1 [RN]
MFCD15527178

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

Density: 1.8±0.1 g/cm3
Boiling Point: 237.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 103.2±10.5 °C
Index of Refraction: 1.655
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 469.93
ACD/KOC (pH 5.5): 2846.07
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 469.93
ACD/KOC (pH 7.4): 2846.07
Polar Surface Area: 0 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 139.5±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0176  (Modified Grain method)
    Subcooled liquid VP: 0.0212 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):  3.634
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-003  atm-m3/mole
   Group Method:   4.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.555E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -1.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0726
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3354
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1330
 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):  2.83 Pa (0.0212 mm Hg)
  Log Koa (Koawin est  ): 5.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-006 
       Octanol/air (Koa) model:  1.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.83E-005 
       Mackay model           :  8.49E-005 
       Octanol/air (Koa) model:  1.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6623 E-12 cm3/molecule-sec
      Half-Life =     6.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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 = 2.768 (BCF = 586)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000445 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3.65  hours
    Half-Life from Model Lake :      170.8  hours   (7.117 days)

 Removal In Wastewater Treatment:
    Total removal:              60.72  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    53.04  percent
    Total to Air:                7.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.18            154          1000       
   Water     9.36            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  7.02            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement